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ヘプタナール

Heptanal

HCID 8130
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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
111-71-7
標準SMILES
CCCCCCC=O
InChIKey
FXHGMKSSBGDXIY-UHFFFAOYSA-N
分子式
C7H14O
平均分子量
114.19 g/mol
単同位体質量
114.10446507

概要

N-heptaldehyde appears as a colorless, oily liquid with a penetrating fruity odor. Insoluble in water and less dense than water. Hence floats on water. Used to make perfumes and pharmaceuticals.

名称と識別子

優先名称
Heptanal
IUPAC
heptanal
現地名
ヘプタナール
英語名
Heptaldehyde
分子式
C7H14O
分子量
114.19

名称と別名

HeptanalHeptaldehyde111-71-7Enanthaldehyden-HeptaldehydeEnanthalHeptyl aldehydeN-HEPTANALOenanthaldehydeHeptanaldehydeOenanthalOenanthol
名称をさらに表示
ヘプタナールヘプチルアルデヒドエナンタールエナントールヘプタアルデヒドエナンタルデヒド1-ヘプタノンヘプタルデヒドエナントアルデヒドヘプタナ-ル1-ヘプタナールN-ヘプタアルデヒドN-ヘプタンアルデヒドN-ヘプチルアルデヒドヘプタナ?ル1‐ヘプタナールヘプトアルデヒドヘプタナール, 1000 µg/mL in MeOHヘプタナール, 97%FEMA 2541FEMA 2542FEMA 2540
n-HeptylaldehydeEnantholeEnanthic aldehydeOenanthic aldehydeAldehyde C-7HeptylaldehydeAldehyde C71-Heptaldehyde

データベース識別子

CAS
111-71-7
PubChem CID
8130
DTXSID
DTXSID0021597
ChEMBL
CHEMBL18104
ChEBI
CHEBI:34787
UNII
92N104S3HF
EC Number
203-898-4
Nikkaji
J5.520D

物性

構造計算による物性補完中

XLogP
2.3
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
5
重原子数
8
形式電荷
0
複雑度
50.3

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Heptanal) -> IFRA transparency List
Odor · 2 件

FATTY, PUNGENT ODOR

Penetrating fruity odor

TasteFATTY TASTE
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3 件

0.8495 at 68 °F (NTP, 1992) - Less dense than water; will float

0.82162 g/cu cm at 25 °C

0.814-0.819

Flavoring AgentsEU Flavoring substances
Viscosity0.977 cP at 15 °C; 0.791 cP at 30 °C
Color/FormOily colorless liquid

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

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1692 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 4 件

Chemical: Heptanal

Heptanal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanal 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)

Status: Active Update: 11-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/2177

Heptanal: HSNO Approval: HSR001163 Approved with controls

DOT LabelFlammable Liquid
Fire Hazards · 2 件

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

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

Fire PotentialFlammable/combustible material; may be ignited by heat, sparks or flames.
Health Hazards · 2 件

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

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

Hazards Summary · 1 件

Category of C7-C9 aliphatic aldehydes and carboxylic acids: Members and supporting chemicals demonstrate low acute toxicity by oral, dermal, and inhalation exposures; toxicity in repeated-dose studies only at relatively high levels; no evidence of reproductive toxicity, developmental toxicity, or mutagenicity; [EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food; [JECFA] A severe eye irritant; [RTECS] An irritant; [MSDSonline]

化学と産業

薬理情報

Metabolism/Metabolites · 5 件

Aldehydes are readily oxidized to organic acids, which, in turn, can serve as substrates for fatty acid oxidation pathways and the Krebs cycle. ... Oxidation of aldehydes is catalyzed by aldehyde dehydrogenase, which has been found in the brain, erythrocytes, liver, kidney, heart, and placenta. /Aldehydes/

... The detoxification of aldehydes can be seen to proceed basically via two routes: (1) an oxidation to yield readily metabolized acids; (2) inactivation by reaction with sulfhydryl groups, particularly glutathione. Under conditions that either deplete glutathione levels, or that result in an inhibition of aldehyde dehydrogenase (for example, Antabuse treatment), the acute and chronic effects of aldehyde toxicity might be more fully expressed. /Aldehydes/

Heptanal and nonanal are identified from in vitro studies as potential biomarkers of exposure to ozone the former resulting from ozonation of palmitoleic acid and the latter from oleic acid. These molecules also are present in the lung lavage of Sprague-Dawley rats exposed to 1.3 ppm ozone for 10 hr. Aldehydes may be useful dosimeters for ozone and indicate that unsaturated fatty acids in the lung lining fluid layer undergo ozonation in vivo.

Heptanal is oxidized to pimelic or heptanoic acid, then CO2 and water.

Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.

Cellular LocationsMembrane

用途と製造

Uses · 6 件

A plant volatile found in various essential oils, fruits, and other natural sources; Used in flavors and fragrances and to make other chemicals; [HSDB]

Manufacture of 1-heptanol; ethyl oenanthate

Manufacture of 1-heptanol, organic synthesis, perfumery, pharmaceuticals, flavoring

Reported uses (ppm): (FEMA, 2005)

CHEM INT FOR HEPTANOIC ACID AND 1-HEPTANOL

For more Uses (Complete) data for N-HEPTANAL (7 total), please visit the HSDB record page.

U.S. Production · 3 件

関連反応

58 件
反応記録を作成
HRID 10004 の反応式
HRID 10004反応物としてuspto-grants-2006_08
HRID 41526 の反応式
HRID 41526反応物としてuspto-grants-2013_09
HRID 46529 の反応式
HRID 46529反応物としてuspto-grants-1979_11
HRID 74132 の反応式
HRID 74132反応物としてuspto-grants-2014_09
HRID 97830 の反応式
HRID 97830反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 114061 の反応式
HRID 114061反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 117957 の反応式
HRID 117957反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 167076 の反応式
HRID 167076反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
1 / 8 ページ

化合物ノート

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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
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ノートを作成反応を作成見積依頼を出す
Solubility · 6 件

less than 1 mg/mL at 70 °F (NTP, 1992)

Miscible with alcohol, ether. Soluble in 3 volumes of 60% alcohol.

1:12 IN 50% ALC, 1:4 IN 60% ALC, 1:2 IN 70% ALC

Slightly soluble in carbon tetrachloride; miscible with ethanol, ethyl ether

In water, 1,250 mg/L at 25 °C

1.25 mg/mL at 25 °C

物理化学的性質

融点
-43 °C · -43 °C (lit.)
沸点
153 °C · 153 °C (lit.)
比重(密度)
0.817 g/mL · 0.817 g/mL at 25 °C (lit.)
蒸気圧
3 hPa · 3 hPa (20 °C)
FEMA
2540 · 2540 | HEPTANAL
屈折率
20 · n20/D 1.413(lit.)
闪点
95 °F · 95 °F
貯蔵温度
Flammables area
溶解性
1.25 g/l · 1.25g/l 不溶
外見
粉末、結晶またはチャンク
色
ホワイト~ライトイエローベージュ
臭い (Odor)
1 %。フレッシュアルデヒド脂肪グリーンハーブワインリーオゾン · ジプロピレングリコール中1.00%。フレッシュアルデヒド脂肪グリーンハーブワインリーオゾン
由来生物
synthetic
においのタイプ
緑
爆発限界(explosive limit)
1.1 · 1.1-5.2%(V)
臭気閾値(Odor Threshold)
0.00018 ppm · 0.00018ppm
水溶解度
不溶性
比熱容量
2.02 J/ · Cp(liquid): 2.02 J/(g·K), at 25℃
JECFA Number
95 · 95
Merck
14 · 14,4658
BRN
1560236 · 1560236
Henry's Law Constant
3.4 · 3.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant
9.1 · 9.1(Ambient)
安定性
安定。光に過敏。可燃性 - 空気と爆発性混合物を容易に形成します。強酸化剤、強塩基、強還元剤とは相容れない。
主な用途
フレーバーそして香料
化粧品成分の機能
香料
InChI
1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKey
FXHGMKSSBGDXIY-UHFFFAOYSA-N
SMILES
CCCCCCC=O
LogP
2.8 at · 2.8 at 20℃
CAS データベース
111 · 111-71-7(CAS DataBase Reference)
NISTの化学物質情報
Heptanal(111-71-7)
EPAの化学物質情報
Heptanal (111-71-7)

化学的性質

化学的特性colourless liquid

化学性质ヘプタナールは水にはあまり溶けないがアルコールやエーテルといった有機溶媒には良く溶ける性質を持っています沸点は153℃であり比較的低い温度で揮発する傾向がありますこの物質は空気中の酸素と反応しやすく時間が経つと酸化されてカルボン酸に変化する可能性がありますそのため保管する際には密封容器を用い直射日光や高温を避ける必要があります

DOT ID and Guide3056 129
FDA Requirements · 1 件

Heptanal 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: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

Reactive GroupAldehydes
Special ReportsEuropean Chemicals Bureau; IUCLID Dataset, Heptanal (111-71-7) (2000). Available from the database query page: http://ecb.jrc.ec.europa.eu/ as of January 28, 2009.
TSCA Requirements · 2 件

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date 9/30/91; Reporting date: 11/27/91.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Heptanal is included on this list. Effective date 9/30/91; Sunset date: 6/30/98.

Reactivity AlertsHighly Flammable

安全と保護具

Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
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 · 2 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

General First Aid:

Firefighting HazardsVapor may travel to a source of ignition and flash back. Container may explode in heat of fire. Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Disposal Methods · 1 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.

Isolation and Evacuation · 2 件

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

Immediate precautionary measure

Personal Protective Equipment (PPE)Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

毒性情報

Body Burden · 2 件

A study of organic chemicals in mother's milk was conducted in 4 urban areas in the US, sites selected in the vicinity of chemical manufacturing plants and/or industrial user facilities that had a high probability of pollutant detection(1). Of the eight samples interpreted, 2 from each area, n-heptanal was present in all samples from Bayonne NJ, Jersey City NJ, Pittsburgh PA, and Baton Rouge LA(1). Aldehydes are believed to be metabolites(1). In EPA's National Human Adipose Tissue Survey (NHATS) for 1982, all 46 composite samples analyzed contained n-heptanal: in all 12 samples for 0-14, in all 17 samples for 15-44, and in all 17 samples for 45 and over years of age(2).

ENVIRONMENTAL: A study of organic chemicals in mother's milk was conducted in 4 urban areas in the US, sites selected in the vicinity of chemical manufacturing plants and/or industrial user facilities that had a high probability of pollutant detection(1). Of the eight samples interpreted, 2 from each area, n-heptanal was present in all samples from Bayonne NJ, Jersey City NJ, Pittsburgh PA, and Baton Rouge LA(1).

TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
Health EffectsChronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Ecotoxicity Values · 5 件

LC50; Species: Pimephales promelas (Fathead minnow, 26-34 day old juvenile); Conditions: freshwater, continuous flow through system; Concentration: 37.9 mg/L for 96 hr /metabolic precursor, 1-heptanol/

LC50; Species: Alburnus alburnus (Bleak); Conditions: brackish water, static no aeration; Concentration: 45 mg/L for 96 hr (95% confidence interval: 42-49 mg/L) /metabolic precursor,1-heptanol dissolved in water/

LC50; Species: Nitocra spinipes (harpacticoid); Conditions: brackish water, static; Concentration: 210 mg/L for 96 hr (95% confidence interval: 170-250 mg/L) /metabolic precursor,1-heptanol dissolved in water/

LC50; Species: Oncorhynchus mykiss (Rainbow trout, fingerlings 10 days old); Conditions: freshwater, semi-static (solution were removed daily), 15.1 + or - 1 °C, pH 8.3 + or -0.2, dissolved oxygen 10.1 + or -0.2 mg/L; Concentration: 12 mg/L for 96 hr /98% (methyl hexanoate, 1%)/

For more Ecotoxicity Values (Complete) data for N-HEPTANAL (12 total), please visit the HSDB record page.

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 86(SRC), determined from a water solubility of 1250 mg/L(2) and a regression-derived equation(3), indicates that n-heptanal is expected to have high mobility in soil(SRC). Volatilization of n-heptanal from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 2.7X10-4 atm-cu m/mole(4). n-Heptanal is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.52 mm Hg(5). A theoretical BOD of 14.7% in 1 day using an activated sludge(6) indicates that biodegradation may be an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 86(SRC), determined from a water solubility of 1,250 mg/L(2) and a regression-derived equation(3), indicates that n-heptanal 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 2.7X10-4 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 7 hrs and 5 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 11(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). In a groundwater recharge project, CA, 70% of theoretical COD of n-heptanal was removed(6), indicating that biodegradation may be an important environmental fate process in water(SRC). n-Heptanal is easily oxidized(7) and may be oxidized by oxygen and other oxidants present in natural water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-heptanal, which has a vapor pressure of 3.52 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-heptanal 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 13 hrs(SRC), calculated from its rate constant of 3.0X10-11 cu cm/molecule-sec at 25 °C(3). n-Heptanal contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

Food Survey Values · 3 件

n-Heptanal is a plant volatile that has been identified in roasted filberts(1), peanut oil(2), baked potato(3), and ginger oil(4). The concentration of n-heptanal in various sweet corn products were: caned/cream, 6 ppm; canned/kernel, 4 ppm; frozen/kernel, <5 ppm(5). The concentration of heptanal in orange juice was <0.6-3.8 ppb(6). n-Heptanal was found in popcorn using a dry extraction method at 16 ug/kg(7). Commercial rice cakes were found to contain 5 ppb of heptanal(8). n-Heptanal was found in roasted earth almonds (Cyperus esculentus L.)(9). n-Heptanal was detected in the emissions from heated rapeseed oil(10).

n-Heptanal is found in animal products, having been identified in raw beef(1), fried bacon(2), fried chicken(3), duck(4), clams(5), and a French mountain cheese(6). n-Heptanal was measured at 1820 ng/g, and 843 ng/g in big eyed herring paste and hair tail viscera paste, respectively and was not detected in anchovy paste and shrimp paste(7). n-Heptanal was found in full fat and reduced fat frankfurters(8), and Italian-type dry-cured ham(9). n-Heptanal was released from charbroiling meat at 125,000 ug/kg of cooked meat(10).

REPORTED USES: NON-ALCOHOLIC BEVERAGES, 4.9 PPM; ALCOHOLIC BEVERAGES, 4.0 PPM; ICE CREAM, ICES, ETC, 1.2 PPM; CANDY, 2.0 PPM; BAKED GOODS, 2.6 PPM.

Exposure RoutesEndogenous, Ingestion, Dermal (contact)
Milk Concentrations · 1 件

ENVIRONMENTAL: A study of organic chemicals in mother's milk was conducted in 4 urban areas in the US, sites selected in the vicinity of chemical manufacturing plants and/or industrial user facilities that had a high probability of pollutant detection(1). Of the eight samples interpreted, 2 from each area, n-heptanal was present in all samples from Bayonne NJ, Jersey City NJ, Pittsburgh PA, and Baton Rouge LA(1).

Toxicity Summary · 1 件

Uremic toxins such as heptanal are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869).

Average Daily IntakeAIR INTAKE: Assuming mean concentration of n-heptanal in air of 0.15 ppb(1), an average daily uptake of 14 ug is expected(SRC).
Plant Concentrations · 2 件

n-Heptanal has been identified as a volatile in kiwi fruit flowers(1), pineapple guava(2), cassava(3), apricots(4), plums(4), and Bisbee delicious apples(5). n-Heptanal was emitted from rape during the blooming period at a rate of 0.06-0.20 and 0.09-0.27 ppbv on May 8 and 9, 1998, respectively(6). n-Heptanal was found in raw earth almonds (Cyperus esculentus L.)(7). n-Heptanal is a plant volatile, being emitted by vegetation growing under the canopy in northern European forests and particular by a common weed, Bifora radians(8).

n-Heptanal is a plant volatile that has been identified in pineapple, guava(1), cassava(2), apricots(3), plums(3), Bisbee delicious apples(4), and Korean chamchwi(5). The concentration of n-heptanal in fresh/kernel sweet corn was <1 ppm(6). n-Heptanal was found in raw earth almonds (Cyperus esculentus L.)(7). n-Heptanal was detected in whole and ground musty sorghum with direct helium-purge method and with supercritical fluid extraction method(8).

Signs and Symptoms · 1 件

As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present.

法規制情報

FDA Requirements · 1 件

Heptanal 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: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.

TSCA Requirements · 2 件

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date 9/30/91; Reporting date: 11/27/91.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Heptanal is included on this list. Effective date 9/30/91; Sunset date: 6/30/98.

安全データ

wgk
1
tsca
TSCA listed
rtecs
MI6900000
ridadr
UN 3056
毒性
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code
2912 19 00
risk_code
10-36/37/38-38-50/53
化審法
(2)-217, (2)-494
消防法
危-4-2-III
hazard_code
Xi,N
hazard_note
Irritant
safety_code
26-36-37-16-61-60
hazard_class
3
packing_group
III
自然発火温度
250 °C
Hazard Classifications
Aquatic Chronic 3Flam. Liq. 3Skin Irrit. 2
ストレージクラス
3 - Flammable liquids
有毒物質データの
111-71-7(Hazardous Substances Data)

2023: 50,000,000 - <100,000,000 lb

Heptanal is listed as a High Production Volume (HPV) chemical (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).

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5632]

Consumer UsesFragrance
Industry UsesIntermediate
Methods of Manufacturing · 5 件

Obtained by distilling castor oil under reduced pressure; ... catalytic dehydration of ricinoleic acid methyl ester yields heptanal as cleavage product in almost quantitative yield.

PYROLYSIS OF CASTOR OIL TO N-HEPTANAL & UNDECYLENIC ACIDS; REACTION OF 1-HEXENE WITH CARBON MONOXIDE & HYDROGEN IN PRESENCE OF A RHODIUM CATALYST (OXO PROCESS)

Pyrolytic cleavage of ricinoleic acid.

Hydroformylation of 1-hexene in the presence of modified rhodium catalysts.

For more Methods of Manufacturing (Complete) data for N-HEPTANAL (6 total), please visit the HSDB record page.

Household ProductsInformation on 6 consumer products that contain Heptanal in the following categories is provided:
Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 3 件

All Other Basic Organic Chemical Manufacturing

Heptanal: ACTIVE

Flavor useful in: citrus, vegetable flavors, melon.

応用分野 · 6 件

用途有機合成、香味料、香料

用途有機合成原料。

説明Heptanal has a very strong, fatty, harsh, pungent odor and an unpleasant, fatty taste. Heptanal is obtained by distilling castor oil, preferably under reduced pressure.

天然物の起源Heptanal is a constituent of the essential oils of ylang-ylang, clary sage, California lemon, bitter orange, rose and hyacinth Also reported found in cocoa, buckwheat, elderberry fruit and juice and babaco fruit (Carica pentagona Heilborn)

使用Labelled Heptanal. Bioconversion of heptanal to heptanol by Saccharomyces cerevisiae and effect of C source maltose.

一般的な説明A colorless, oily liquid with a penetrating fruity odor. Insoluble in water and less dense than water. Hence floats on water. Flash point near 141°F. Used to make perfumes and pharmaceuticals.

調製方法 · 2 件

製造方法Obtained by distilling castor oil, preferably under reduced pressure.

純化方法Dry n-heptaldehyde with CaSO4 or Na2SO4 and fractionally distil it under reduced pressure. More extensive purification is by precipitation as the bisulfite compound (formed by adding the aldehyde to saturated aqueous NaHSO3) which is filtered off and recrystallised from hot H2O. The crystals, after being filtered and washed well with H2O, are hydrolysed by adding 700mL of aqueous Na2CO3 (12.5% w/w of anhydrous Na2CO3) per 100g of aldehyde. The aldehyde is then steam distilled off, separated, dried with CuSO4 and distilled under reduced pressure in a slow stream of nitrogen. [McNesby & Davis J Am Chem Soc 76 2148 1954, Beilstein 1 H 695, 1 I 357, 1 II 750, 1 III 2844, 1 IV 3314.]

上流・下流製品情報

上流原料

MethylRicinoleate(9c,12OH)リシノール酸カリウムヒドロキシドPerilla oil10-ウンデセン酸 メチルヒマシ油亜硫酸水素ナトリウムローズ油1-オクテン-3-オン(S)-2-メチルブタナール(R)-2-methylbutanal2-エチルペンタナール

下流製品

HEPTALDEHYDE SODIUM BISULFITE1-ヘプタノール2-ノネン酸メチルα-アミルシンナムアルデヒド3-ノネン酸メチル2-オクチン酸メチル(2E,4E)-2,4-ウンデカジエン-1-アールヘプタン酸γ-ノナノラクトン2-ベンジリデンヘプタン-1-オールヘプタナールオキシム10-ウンデセナール10-ウンデセン酸4-ヘプチルモルホリン