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1-ヘキサノール

1-Hexanol

HCID 8103
ノートを作成反応を作成見積依頼を出す
印刷プレビュー
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
111-27-3
標準SMILES
CCCCCCO
InChIKey
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
分子式
C6H14O
平均分子量
102.17 g/mol
単同位体質量
102.10446507

概要

Hexanols appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent.

名称と識別子

優先名称
1-Hexanol
IUPAC
hexan-1-ol
現地名
1-ヘキサノール
英語名
1-Hexanol
分子式
C6H14O
分子量
102.17

名称と別名

1-HexanolHexyl alcoholHexan-1-ol111-27-3n-Hexanoln-Hexyl alcoholAmylcarbinol1-HydroxyhexaneCaproyl alcohol1-Hexyl alcoholPentylcarbinoln-Hexan-1-ol
名称をさらに表示
1-ヘキサノールヘキサン-1-オールヘキシルアルコールn-ヘキシルアルコールヘキサノールn-ヘキサノールnヘキシルアルコール1ヘキサノルN‐ヘキシルアルコール1-ヘキサノール REAGENT GRADE,98%ヘキサノール, 1-n - ヘキシルアルコール1-ヒドロキシヘキサンHEXANOL1-HexenolFEMA 2567ALCOHOL C6
Caproic alcoholC6 alcoholAlcohol(C6)EPAL 6FEMA No. 2567FEMA Number 2567DTXSID80219316CP2QER8GS

データベース識別子

CAS
111-27-3、25917-35-5
PubChem CID
8103
DTXSID
DTXSID8021931
ChEMBL
CHEMBL14085
ChEBI
CHEBI:87393
UNII
6CP2QER8GS
EC Number
203-852-3、247-346-0
Nikkaji
J1.987I

物性

構造計算による物性

XLogP
2
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
4
重原子数
7
形式電荷
0
複雑度
27.4

実験および物理化学的性質

Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SolventsSolvents -> Alcohols (<C12)
CosmeticsSolvent; Antifoaming; Hydrotrope; Surfactant
SpringerMaterials PropertiesActivity
FragrancesFragrance Ingredient (Hexyl alcohol) -> IFRA transparency List
LogP · 4 件

log Kow = 2.03

2.03

2.03

1.99

OdorCharacteristic; sweet alcohol; pleasant
Taste · 2 件

FATTY, FRUITY

AROMATIC FLAVOR

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 6 件

0.85 at 68 °F (USCG, 1999) - Less dense than water; will float

0.8153 at 25 °C/4 °C; 0.8082 at 35 °C/4 °C

Bulk density = 6.8 lb/gal

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Warning

H226 (34.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 6 件

Chemical: 1-Hexanol

Chemical: Hexanol

1-Hexanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Hexan-1-ol (EC: 203-852-3)

1-Hexanol: HSNO Approval: HSR001167 Approved with controls

Hexanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - 1-Hexanol: Environment tier I assessment
DOT Label · 2 件

Flammable Liquid

Flammable Liquid

Fire Hazards · 4 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Combustible. Above 63 °C explosive vapour/air mixtures may be formed.

Fire PotentialFlammable liquid when exposed to heat, sparks or flame.

化学と産業

薬理情報

Mechanism of Action · 1 件

... Ethanol and 1-hexanol were found to have two competing concentration-dependent effects on the Ca(2+)- and phorbol ester- or diacylglycerol-dependent activities of PKCalpha associated with either RhoA or Cdc42, consisting of a potentiation at low alcohol levels and an attenuation of activity at higher levels. Measurements of the Ca(2+), phorbol ester, and diacylglycerol concentration-response curves for Cdc42-induced activation indicated that the activating effect corresponded to a shift in the midpoints of each of the curves to lower activator concentrations, while the attenuating effect corresponded to a decrease in the level of activity induced by maximal activator levels. The presence of ethanol enhanced the interaction of PKCalpha with Cdc42 within a concentration range corresponding to the potentiating effect, whereas the level of binding was unaffected by higher ethanol levels that were found to attenuate activity.

Metabolism/Metabolites · 3 件

Through successive oxidation processes, 1-hexanol is converted to hexanoic acid, which then undergoes beta-oxidation.

1-Hexanol has a high affinity for ADH /alcohol dehydrogenase/, similar to amyl and n-octyl alcohol, and is a potent inhibitor of ethanol oxidation. 1-Hexanol is metabolized by direct conjugation with glucuronic acid and by oxidation to the carboxylic acid and eventually to carbon dioxide.

Metabolic studies in rabbits indicate that oxidation to hexanoic acid is the major pathway, mediated by alcohol dehydrogenase and aldehyde dehydrogenase. Direct conjugation with glucuronic acid is a minor pathway.

MeSH Pharmacological Classification · 2 件

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.

Drugs that bind to nicotinic cholinergic receptors (RECEPTORS, NICOTINIC) and block the actions of acetylcholine or cholinergic agonists. Nicotinic antagonists block synaptic transmission at autonomic ganglia, the skeletal neuromuscular junction, and at central nervous system nicotinic synapses.

Absorption, Distribution and Excretion · 2 件

関連反応

317 件
反応記録を作成
HRID 3980 の反応式
HRID 3980反応物としてuspto-grants-1988_02
HRID 3981 の反応式
HRID 3981反応物としてuspto-grants-1988_02
HRID 3982 の反応式
HRID 3982反応物としてuspto-grants-1988_02
HRID 26932 の反応式
HRID 26932反応物としてuspto-grants-1979_04
HRID 27978 の反応式
HRID 27978溶媒としてuspto-grants-1980_09
HRID 28637 の反応式
HRID 28637反応物としてuspto-grants-2008_09
HRID 49596 の反応式
HRID 49596反応物としてuspto-grants-2004_03
HRID 50273 の反応式
HRID 50273溶媒としてuspto-grants-2004_03
1 / 40 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す

Relative density (water = 1): 0.82

0.816-0.821

0.8204 @ 20°C

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
-52 °C · -52 °C (lit.)
沸点
156 · 156-157 °C (lit.)
比重(密度)
0.814 g/mL · 0.814 g/mL at 25 °C (lit.)
蒸気密度
4.5 · 4.5 (vs air)
蒸気圧
1 mm · 1 mm Hg ( 25.6 °C)
屈折率
20 · n20/D 1.418(lit.)
FEMA
2567 · 2567 | HEXYL ALCOHOL
闪点
140 °F · 140 °F
貯蔵温度
no restrictions.
溶解性
エタノール: 可溶(点灯)
外見
液体
酸解離定数(Pka)
15.38 · 15.38±0.10(Predicted)
色
無色透明
臭い (Odor)
甘い;軽度。
においのタイプ
ハーブ
臭気閾値(Odor Threshold)
0.006 ppm · 0.006ppm
由来生物
synthetic
爆発限界(explosive limit)
1.2 · 1.2-7.7%(V)
水溶解度
6 g/L · 6g/L(25℃)
比熱容量
2.35 J/ · Cp(liquid): 2.35 J/(g·K), at 25℃
JECFA Number
91 · 91
Merck
14 · 14,4697
BRN
969167 · 969167
Henry's Law Constant
7.6 · 7.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant
13.3 · 13.3(24℃)
安定性
安定。避けるべき物質には、強酸、強力な酸化剤が含まれます。可燃性。
化粧品成分の機能
消泡剤溶媒香料界面活性剤 - 洗浄界面活性剤 - ハイドロトロープ
InChI
1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
SMILES
CCCCCCO
LogP
1.8 · 1.8
表面張力
24.511 mN/m · 24.511mN/m at 298.15K
CAS データベース
111 · 111-27-3(CAS DataBase Reference)
NISTの化学物質情報
1 · 1-Hexanol(111-27-3)
EPAの化学物質情報
1 · 1-Hexanol (111-27-3)
化学的性質 · 3 件

化学的特性ヘキサノールは化学式C6H14Oで表される有機化合物でありアルコールの一種ですこの化合物は主に溶剤や香料の製造に使用されるほかいくつかの形態で存在しますヘキサノールには特に1ヘキサノールがよく知られており透明な液体でありながらも特有の臭いを持っています

化学的特性1-Hexanol is a liquid at room temperature.The absolute perceived concentration has been reported as 0.01 ppm, and the recognition level is 0.09 ppm .

化学性质ヘキサノールはその化学構造により独特の物理的性質を持ちます例えば沸点は約156°Cと比較的高くその蒸気圧は常温では低いため揮発性は控えめですまた密度は約0814gcm3で水よりも軽く多くの有機溶剤と混ざりやすい特性を持っています

Health Hazards · 3 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Liquid causes eye burns and skin irritation. Breathing vapors is not expected to cause systemic illness. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

Hazards Summary · 1 件

May cause first degree burns after short exposure and second degree burns after longer contact; [CHRIS] Undiluted 1-Hexanol is a mild irritant. Application of 0.2 ml to 27-28 volunteers caused no noticeable skin effects. 1-Hexanol caused corneal burns from which patients recovered within 48 hours. Ingestion can lead to symptoms of alcohol intoxication. [CHEMINFO]

DOT ID and Guide2282 129
FDA Requirements · 1 件

Hexyl alcohol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

Reactive Group · 2 件

Alcohols and Polyols

Alcohols and Polyols

EC ClassificationSymbol: Xn; R: 22; S: (2)-24/25
FIFRA Requirements · 3 件

As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA, as amended in 1988, were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Hexanol is found on List D. Case No: 4004; Pesticide type: Insecticide, Herbicide; Case Status: OPP is reviewing data from the pesticide's producers regarding its human health and/or environmental effects, or OPP is determining the pesticide's eligibility for reregistration and developing the Reregistration Eligibility Decision (RED) document.; Active ingredient (AI): Hexanol; AI Status: The active ingredient is no longer contained in any registered pesticide products ... "cancelled."

Residues of n-hexyl alcohol are exempted from the requirement of a tolerance when used as a solvent, cosolvent in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest.

Residues of n-hexyl alcohol are exempted from the requirement of a tolerance when used as a solvent, cosolvent in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to animals.

安全と保護具

Fire Fighting · 3 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Use alcohol-resistant foam, dry powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Do NOT induce vomiting. Give one or two glasses of water to drink.

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

In case of contact, immediately flush skin and eyes with plenty of water. Wash eyes at least 15 min. and get medical care. (USCG, 1999)

General First Aid:

Safe StorageSeparated from strong oxidants.
Exposure Control and Personal Protection · 2 件

· Wear positive pressure self-contained breathing apparatus (SCBA).

240.0 [ppm]

Fire Fighting Procedures · 2 件

Use carbon dioxide, dry chemical or "alcohol" foam extinguisher. Water is ineffective to fire fighting, but is effective to keep fire-exposed containers cool.

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, carbon dioxide or dry chemical. Keep run off water out of sewers and water sources.

Storage ConditionsProtect containers against physical damage. Keep containers closed and store in well-ventilated, cool place.
Cleanup Methods · 3 件

Absorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper.

AEROBIC: 5-Day theoretical BODs of 28%(1), 53% (initial concn of 100 ppm)(2) and 83.6% (initial concn of 2,000 ppm)(3) were observed for 1-hexanol in aerobic screening tests using a sewage inocula. An aerobic biodegradation rate constant of 7.99X10-2 1/hr(4), which corresponds to a half-life of 0.36 days(SRC), was determined in an aerobic screening test at pH 7 and 25 °C using an activated sludge inocula. In a similar screening test, the rate constant was measured to be 1.7X10-2 1/hr(5), which corresponds to a biodegradation half-life of 1.7 days(SRC).

ANAEROBIC: Anaerobic biodegradation studies show 1-hexanol degradation rates of 75%(1) and 83%(2) in 7 days at 37 °C using a synthetic sewage inocula.

Nonfire Spill Response · 2 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Disposal Methods · 2 件

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Spray into the furnace. Incineration will become easier by mixing with a more flammable solvent.

Spillage Disposal · 1 件

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in covered containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

毒性情報

Body Burden1-Hexanol was qualitatively identified in 1 of 46 adipose tissue samples collected during fiscal year 1982 according to the National Human Adipose Tissue Survey (NHATS)(1).
Ecotoxicity Values · 5 件

LC50 Pimephales promelas (Fathead minnow, weight 0.12 g) 97.5 mg/L 96 hr flow-through bioassay, water hardness 45.5 mg/L CaCO3, temp: 25 +/- 1 °C, pH 7.5, dissolved oxygen >60% of saturation.

LC50 Alburnus alburnus (Bleak) 120 mg/L/96 hr /Conditions of bioassay not specified in source examined/

LC50 Nitocra spinipes (Harpacticoid copepod) 317 mg/L/96 hr /Conditions of bioassay not specified in source examined/

LC50 Leuciscus idus (Golden orfe) 130 mg/L/48 hr /Conditions of bioassay not specified in source examined/

For more Ecotoxicity Values (Complete) data for 1-HEXANOL (7 total), please visit the HSDB record page.

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), a measured Koc value of 10.2(2), indicates that 1-hexanol is expected to have very high mobility in soil(SRC). Volatilization of 1-hexanol from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.71X10-5 atm-cu m/mole(3). 1-Hexanol is expected to volatilize slowly from dry soil surfaces(SRC) based upon a vapor pressure of 0.928 mm Hg(4). Biodegradation studies show that 1-hexanol is expected to degrade rapidly in both aerobic and anaerobic conditions(5-11). 1-Hexanol has aerobic, measured biodegradation half-lives of 0.36(8) and 1.7 days(9). Anaerobic, seven day biodegradation rates of 75%(10) and 83%(11) were measured for 1-hexanol. These rates suggest that biodegradation may be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), a Koc value of 10.2(2), indicates that 1-hexanol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.71X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 days and 20 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 21(SRC), from its log Kow of 2.03(6) and regression-derived equations(7), suggest the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation studies show that 1-hexanol is expected to degrade rapidly in both aerobic and anaerobic conditions(8-14). 1-Hexanol has aerobic, measured biodegradation half-lives of 0.36(11) and 1.7 days(12). Anaerobic, seven day biodegradation rates of 75%(13) and 83%(14) were measured for 1-hexanol.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-hexanol, which has a vapor pressure of 0.928 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-hexanol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.3 days(SRC), calculated from its rate constant of 1.71X10-5 cu cm/molecule-sec at 25 °C(3).

Food Survey Values · 3 件

1-Hexanol was identified as 0.4 percent of all volatile components detected in mature kiwi fruit and 2 percent of all volatile components detected in ripe kiwi fruit(1). 1-Hexanol was identified as a volatile constituent of mature and overripe guava fruit at respective concns of 3,019.8 and 2,378.7 ug/kg(2). 1-Hexanol was found at a concn range of 50-180 ug/kg in volatile constituents of nectarines(3). 1-Hexanol was detected in the volatiles of dried legumes at a concn range of 2-69 ppb(4). 1-Hexanol was identified as a volatile component of garlic at a concn range of 0.08-0.23 ug/g garlic bulb(5). Fermented soybean (Glycine max) curds were found to contain 2886 to 3481 ug/kg of 1-hexanol(6).

1-Hexanol was identified as a volatile component of fried bacon(1), roasted filberts(2), raw and roasted earth almonds (Cyperus esculentus L.)(3), mutton(4), chicken(4), pork(4), cured ham(5), raw beef(4,6), frankfurters(7), chickpeas(8), Kogyoku apple(9), Beaufort (Gruyere) cheese(10) and in food products processed from the Cassava root(11). 1-Hexanol was also identified as a volatile component of edible Korean chamchwi (Aster scaber Thunb)(12) and in heated peanut oil(13). 1-Hexanol was qualitatively identified as a volatile constituent of clams, including short-necked clams(14).

/USED/ IN NON-ALCOHOLIC BEVERAGES AT 6.6 PPM; ICE CREAM, ICES, ETC 26 PPM; CANDY 21 PPM; BAKED GOOD 18 PPM; & GELATINS & PUDDINGS 0.22-0.28 PPM.

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation and by ingestion.
Milk Concentrations1-Hexanol was detected, not quantified in store bought milk in Australia(1).
Plant Concentrations1-Hexanol was identified as a volatile component of earth almonds (Cyperus esculentus L.)(1). 1-Hexanol has been identified as a volatile emission from dawn redwood trees and Rabbit bush(2).
Signs and Symptoms · 4 件

Cough. Sore throat.

Dry skin.

Redness. Pain.

Burning sensation.

Effluent Concentrations · 1 件

1-Hexanol was qualitatively identified in effluents from a refinery in Illinois(1) and leachate from a waste disposal site in the Netherlands(2). 1-Hexanol was found in wastewater being discharged into the Calcasieu River (Louisiana) from a petrochemical company(3). 1-Hexanol was qualitatively detected in the headspace of 3 household products, including wax paste for leather conservation and finish, liquid floor wax, and liquid wax for ceramic floors(4). Emissions of 1-hexanol with ethylbenzene, in percent of total carbon emission, were identified in gasoline headspace, regular (0.18) and high grade (0.18), whole gasoline, regular (2.55) and high grade(3.15), roadway emissions (1.94), bus parking garage, hot soak (0.88), bus parking garage, cold start (1.05), motorcycle emissions (1.81), petroleum refinery emissions (0.50), lead smelter (0.40), and cast iron factory emissions (0.68) in Cairo, Egypt(5). 1-Hexanol was detected but not quantified in the emissions of waste exudate(6), lab waste headspace(6) and kitchen waste exudate(7).

Soil Adsorption/MobilityA Koc of 10.2 was determined for 1-hexanol on a Hagerstown silt loam soil(1). According to a suggested classification scheme(2), this Koc value suggests that 1-hexanol is expected to have very high mobility in soil.
Natural Pollution Sources · 3 件

REPORTED FOUND AMONG CONSTITUENTS OF SEVERAL ESSENTIAL OILS & AROMAS: APPLE, STRAWBERRY, TEA, VIOLET (LEAVES & FLOWERS), JAVA CITRONELLA, BOURBON GERANIUM, LAVENDER, LAVANDIN, SPIKE, LITSEA ZEYLANICA; ALSO IDENTIFIED IN BITTER ORANGE.

OCCURS AS ACETATE IN SEEDS & FRUITS OF HERACLEUM SPHONDYLIUM L & H GIGANTEUM FISCH, UMBELLIFERAE.

1-Hexanol is a fatty alcohol and is derived from natural fats, oils, and waxes from a number of animal(1), vegetable(1-3), fruit(4) and marine sources(1,8). 1-Hexanol is released to the atmosphere in emissions from vegetation(5-6). For example, the emission rate of hexanol from apples harvested from two orchards in August-October of 1990 ranged from 3.8-117.6 pico-L/kg-hr(7).

法規制情報

FDA Requirements · 1 件

Hexyl alcohol is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

FIFRA Requirements · 3 件

As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA, as amended in 1988, were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Hexanol is found on List D. Case No: 4004; Pesticide type: Insecticide, Herbicide; Case Status: OPP is reviewing data from the pesticide's producers regarding its human health and/or environmental effects, or OPP is determining the pesticide's eligibility for reregistration and developing the Reregistration Eligibility Decision (RED) document.; Active ingredient (AI): Hexanol; AI Status: The active ingredient is no longer contained in any registered pesticide products ... "cancelled."

Residues of n-hexyl alcohol are exempted from the requirement of a tolerance when used as a solvent, cosolvent in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest.

Residues of n-hexyl alcohol are exempted from the requirement of a tolerance when used as a solvent, cosolvent in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to animals.

安全データ

wgk
1
tsca
TSCA listed
rtecs
MQ4025000
ridadr
UN 2282 (HEXANOLS)
毒性
LD50 oral in rat: 720mg/kg
hs_code
29051900
risk_code
22
化審法
(2)-217
消防法
危-4-2-III
hazard_code
Xn
safety_code
24/25
hazard_class
3
packing_group
III
自然発火温度
559 °F
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
ストレージクラス
3 - Flammable liquids
有毒物質データの
111-27-3(Hazardous Substances Data)

The permeability of excised rat skin to 1-hexanol was increased by hydration for the first ten hours, then returned to baseline.

The in vitro dermal flux in human skin (epidermis) was reported to be 0.044 mg/sq cm/hr, indicating a low rate of dermal uptake.

Cellular LocationsExtracellular

用途と製造

Uses · 6 件

Used to produce plasticizers, antiseptics, fragrances, pharmaceuticals, and finishing agents for textile and leather; Used as a flavoring agent and a solvent for fats, waxes, dyes, and paints; [CHEMINFO]

Painting (Solvents) [Category: Paint]

For 1-Hexanol (USEPA/OPP Pesticide Code: 079047) there are 0 labels match. /SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses./

The active ingredient is no longer contained in any registered pesticide products ... "cancelled."

Synthetic flavoring ingredient

Pharmaceuticals (introduction of hexyl group into hyponics, antiseptics, perfume esters, etc), solvent, plasticizer, intermediate for textile and leather finishing agents.

Impurities · 3 件

Co-products of acetaldehyde-crotonaldehyde reaction /to produce hexanol/ are 1-decanol and 1-octanol.

The by-product of acetaldehyde-butyraldehyde aldolization /to produce hexanol/ is 2-ethyl-1-butanol.

Commercial plasticizer hexanol contains acidity (0.001% as acetic acid), carbonyl (<0.003 wt % oxygen), and 0.05% moisture

U.S. Exports(1984) 5.71X10+7 G /HEXYL ALCOHOLS/
U.S. Imports · 3 件

(1973) 3.12X10+8 GRAMS

(1975) 1.02X10+6 GRAMS

(1984) 2.93X10+8 G /HEXYL ALCOHOLS/

U.S. Production · 6 件

2023: 10,000,000 - <50,000,000 lb

This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

(1972) 7.40X10+9 GRAMS

(1974) 1.67X10+10 GRAMS

(1984) 1.28X10+11 G /ALCOHOLS C11 OR LOWER/

For more U.S. Production (Complete) data for 1-HEXANOL (9 total), please visit the HSDB record page.

Consumer UsesLubricating agent
Industry UsesLubricating agent
Methods of Manufacturing · 5 件

Addition of ethylene to triethylaluminum followed by oxidation of the growth product, hydrolysis, and fractional distillation; from condensation of n-butyraldehyde and acetaldehyde, followed by dehydration and hydrogenation.

Laboratory preparation by action of butylmagnesium bromide on ethylene oxide ... 1,3-hexadienal with iron wire in presence of nickel acetate

Industrial preparation by reducing ethyl caproate with sodium in absolute alcohol: Bouveault, Blanc, German patent 164,294 (1903).

Reaction of acetaldehyde and crotonaldehyde followed by hydrogenation

For more Methods of Manufacturing (Complete) data for 1-HEXANOL (7 total), please visit the HSDB record page.

Formulations/Preparations · 5 件

Grades: Technical (90-99%); purified (99.8%).

Blend of hexanol, 4%; octanol, 42%; decanol, 54%

Epal 610: C6 alcohol, 17 wt%; C8 alcohol, 36 wt%; C10 alcohol, 47 wt% /from table/

Epal 810: C6 alcohol, 1 wt%; C8 alcohol, 45 wt%; C10 alcohol, 54 wt% /from table/

For more Formulations/Preparations (Complete) data for 1-HEXANOL (6 total), please visit the HSDB record page.

Household ProductsInformation on 6 consumer products that contain hexan-1-ol in the following categories is provided:
Use Classification · 5 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Solvent; Antifoaming; Hydrotrope; Surfactant

General Manufacturing Information · 4 件

All Other Basic Organic Chemical Manufacturing

1-Hexanol: ACTIVE

Hexanol: ACTIVE

Commercial products from the family of 6 to 11 carbon alcohols that make up the plasticizer range are available both as ... pure single carbon chain materials and as complex isomeric mixtures. Commercial descriptions of plasticizer range alcohols are ... in general a ... pure material is called "-anol" /eg, 1-hexanol/, and the mixtures are called "-yl alcohol /eg, hexyl alcohol/ or "iso...yl alcohol" /isohexyl alcohol/.

応用分野 · 8 件

解説1-ヘキサノール,無色の液体.融点-44.6 ℃,沸点157.08 ℃.d254 0.8158.n25D 1.4161.エタノール,エーテルに易溶.森北出版「化学辞典(第2版)

用途溶剤、防腐剤、医薬?香料その他有機合成原料,織物?皮革仕上剤

用途医薬品原料、香料、有機合成原料

説明Hexyl alcohol has a fruity odor and aromatic flavor. May be synthesized by reduction of n-caproic acid; the n-hexyl alcohol represents one of the 14 possible isomers of this alcohol.

天然物の起源Reported found among the constituents of several essential oils and aromas: apple, strawberry, tea, violet (leaves and flowers), Java citronella, Bourbon geranium, lavender, lavandin, spike, Litsea zeylanica; also identified in bitter orange. Also reported found in over 300 natural sources including apples, banana, sweet and sour cherry, citrus peel oils and juice, kumquat peel oil, berries, guava, grapes, raisin, melon, papaya, peach, pear, pineapple, asparagus, kohlrabi, cabbage, celery, cucumber, lettuce, leek, garlic, raw and cooked potato, sauerkraut, tomato, bell pepper, ginger, mint oils, mustard, breads, cheeses, butter, milk, fatty fish, meats, cognac, whiskies, rum, cider, grape wines, coffee, tea, cocoa, peanut oil, pecans, soybeans, nuts, coconut meat and milk, avocado, olive, passion fruit, plum, beans, mushrooms, starfruit, mango, fenugreek, sesame seed oil, figs, kelp, cardamom, coriander, gin, rice, fruit brandies, prickly pear, licorice, lovage corn oil, endive, truffles and other sources

使用1-Hexanol was examined as a perturbing agent on actomyosin ATPase and and was found to modulate the function of actomyosin motor via intermediate-specific structural perturbation.

一般的な説明1-Hexanol is an organic alcohol, which has application in the synthesis of antiseptics, fragrances, perfumes, etc. It is also used as a component of plasticizers.

使用用途ヘキサノールは、可塑剤の製造などで使用される溶剤や有機合成原料としての用途の他、界面活性剤や防腐剤、消毒剤、医薬、織物・皮革の仕上剤など、幅広く利用されています。嗅覚反応の研究において匂い物質として利用される他、芳香剤や香料の製造など、その匂いを利用した用途にも使用可能です。 特に3-ヘキサノールは、パイナップル等の植物の香りの原因となっており、風味を加える食品添加物として使用されます。化粧品にも、消泡剤・香料・溶剤・減粘剤等として配合されることがあります。

調製方法 · 3 件

1-Hexanol is commercially prepared from the addition of ethylene to triethylaluminum followed by oxidation. It is also produced from natural products derived from coconut or palm oils.

製造方法By reduction of n-caproic acid; the n-hexyl alcohol represents 1 of the 14 possible isomers of this alcohol

純化方法The commercial material usually contains other alcohols which are difficult to remove. A suitable method is to esterify with hydroxybenzoic acid, recrystallise the ester and saponify. [Olivier Recl Trav Chim, Pays-Bas 55 1027 1936.] Drying agents include K2CO3 and CaSO4, followed by filtration and distillation. (Some decomposition to the olefin occurs when Al amalgam is used as drying agent at room temperature, even if the amalgam is removed prior to distillation.) If the alcohol is required anhydrous, the redistilled material can be refluxed with the appropriate alkyl phthalate or succinate, as described under Ethanol. [Beilstein 1 IV 1694.]

上流・下流製品情報

上流原料

1-ブロモブタンヘキサン酸1,1-Hexanediol, 1,1-diacetateヘキサン酸メチル [標準物質]ヘキサン酸 エチル

下流製品

酢酸ヘキシル1-ヘキサノールプロピオナート2-ブテン酸ヘキシルヘキサン酸cis-3-ヘキセン-1-イルぎ酸ヘキシルヘキサン酸3-メチル酪酸ヘキシルヘキシル2-メチルブチラート酪酸ヘキシルヘキサン酸ヘキシルγ-ノナノラクトンカプリル酸ヘキシルヘキシルメルカプタンヘキサナール4-メチルベンゼンスルフィン酸

補足説明

定義ChEBI: A primary alcohol that is hexane substituted by a hydroxy group at position 1.