1-ヘキセン

1-Hexene

HCID 11597CAS 592-41-6

基本情報

標準SMILES
C=CCCCC
InChIKey
LIKMAJRDDDTEIG-UHFFFAOYSA-N
分子式
C6H12
平均分子量
84.16 g/mol
単同位体質量
84.09390038

概要

1-hexene appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.

名称と識別子

優先名称
1-Hexene
IUPAC
hex-1-ene
現地名
1-ヘキセン
英語名
1-Hexene
分子式
C6H12
分子量
84.16

名称と別名

1-HEXENEHex-1-ene592-41-6Hexene-1ButylethyleneHexylene1-n-HexeneButyl ethyleneDialene 6DTXSID4025402B38ZZ8C206NSC-74121
名称をさらに表示
1-ヘキセンα-ヘキシレンヘキサン-1-エン1ヘキセンブチルエチレン(1-ヘキセン)1-ヘキセン [GC用標準物質]1‐ヘキセンブチルエチレンHexeneHexenHexedroneHexane-1-ene1-Hexene [Standard Material]1-Hexen
DTXCID105402CHEBI:24579alpha-hexeneRefChem:6720209-753-1n-HexeneNSC 74121MFCD00009505

データベース識別子

CAS
592-41-6、68526-99-8、68783-15-3
PubChem CID
11597
DTXSID
DTXSID4025402
ChEMBL
CHEMBL1548726
ChEBI
CHEBI:24579
UNII
B38ZZ8C206
EC Number
209-753-1
Nikkaji
J6.761J

物性

構造計算による物性

XLogP
3.4
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
3
重原子数
6

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Aliphatics, Unsaturated

Flammable agents - 3rd degree

SpringerMaterials PropertiesSchoenflies notation
LogP · 2 件

log Kow= 3.39

3.39

Density · 5 件

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

0.6731 @ 20 °C/4 °C

Relative density (water = 1): 0.7

0.673

0.6732 @25 °C

Viscosity0.39 sq mm/s
Color/FormColorless liquid

物理化学的性質

融点
-140 °C · -140 °C
沸点
60 · 60-66 °C (lit.)
比重(密度)
0.678 g/mL · 0.678 g/mL at 25 °C (lit.)
蒸気密度
3 · 3 (vs air)
蒸気圧
155 mm · 155 mm Hg ( 21.1 °C)
屈折率
20 · n20/D 1.388(lit.)

化学的性質

化学的特性ヘキシルベンゼンは化学式がC6H5C6H13で表される有機化合物ですこの化合物はベンゼン環にヘキシル基が結合した構造を持っています炭素原子の鎖が直鎖状である場合のヘキシルベンゼンを指し炭化水素の一種であり特にアルキルベンゼンの一つとして分類されますヘキシルベンゼンは無色透明の液体であり特有の芳香を持つことが知られています

化学的特性1-Hexene, C6H12, is a colorless liquid, which is highly volatile and flammable. Hexene is a component of refinery gas and coffee aroma.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H225 (97.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P301+P316, P303+P361+P353, P305+P351+P338, P331, P337+P317, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 317 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard]

P273, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 5 件

Chemical: 1-Hexene

1-Hexene is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexene 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: 11-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15420

1-Hexene: HSNO Approval: HSR001170 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - 1-Hexene: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 3 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

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

Extremely flammable. Vapour/air mixtures are explosive.

Fire PotentialA very dangerous fire and explosion hazard when exposed to heat, flame, or oxidizers.
Health Hazards · 2 件

Inhalation may cause giddiness or incoordination similar to that from gasoline vapor. Prolonged exposure to high concentrations may induce loss of consciousness or death. (USCG, 1999)

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Use 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.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

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. Refer for medical attention .

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

SKIN OR EYES: wash exposed skin areas with soap and water; thoroughly flush eyes with water to remove any splashes; launder contaminated clothing before reuse. (USCG, 1999)

General First Aid:

Safe StorageFireproof. Separated from oxidants. Cool. Store in an area without drain or sewer access.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,660(SRC), determined from a log Kow of 3.39(2) and a regression-derived equation(3), indicates that 1-hexene is expected to have low mobility in soil. Volatilization of 1-hexene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.41 atm-cu m/mole(SRC), from its vapor pressure of 187.6 mm Hg(4) and water solubility of 50 mg/l(5). Volatilization of 1-hexene from dry soil surfaces may occur based upon the vapor pressure of 1-hexene(4). 1-Hexene's linear hydrocarbon structure would suggest that biodegradation is an important process in soil(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,660(SRC), determined from a log Kow of 3.39(2) and a regression-derived equation(3), indicates that 1-hexene is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.41 atm-cu m/mole(SRC), from its vapor pressure of 187.6 mm Hg(4) and water solubility of 50 mg/l(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 1 and 87 hours, respectively(SRC). According to a classification scheme(6), an estimated BCF of 81(SRC), from its log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate. 1-Hexene's linear hydrocarbon structure would suggest that biodegradation is an important process in water(8).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-hexene, which has a vapor pressure of 183.7 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-hexene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone molecules(SRC). The half-life for the reaction with hydroxyl radicals is estimated to be 10 hours(SRC) calculated from its rate constant of 3.75X10-11 cu cm/molecule-sec at 25 °C(3). The half-life for the reaction with ozone molecules is estimated to be 23 hours(SRC) calculated from its rate constant of 1.17X10-17 cu cm/molecule-sec at 25 °C(4).

Food Survey Values1-Hexene was identified, not quantified, in chickpeas(1).
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour.
Signs and Symptoms · 4 件

Cough. Dizziness. Drowsiness. Sore throat. Vomiting. Unconsciousness.

Dry skin.

Redness.

See Inhalation.

Effluent Concentrations · 1 件

1-Hexene was identified, not quantified, in automobile emissions in Canada(1) and 4-stroke lawn mowers(2). The emission rate of 1-hexene from typical automobiles was reported as 13 mg per liter of gasoline(3). The emission rate of 1-hexene from ferries with diesel engines was reported as 0.6 and 0.1 mg/kWh(4). Car exhaust in London, England contained 1-hexene at an avg concn of 189 ppb(5).

安全データ

wgk
1
tsca
TSCA listed
rtecs
MP6670000
ridadr
UN 2370
hs_code
29012980
risk_code
11-65-67-51/53

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

The epoxidation of 1-hexene (1a) and 2-methyl-1-hexene (1b), two hydrocarbons present in the ambient air as pollutants, is catalyzed by some human and rat P450 enzymes. The enantioselectivities of these processes, when the reactions were carried out using rat and human liver microsomal preparations, were modest and dependent on both P450 composition and substrate concentrations. Various p450 isoforms (rat p450 2B1 and human P450 2C10 and 2A6) catalyzed the double bond oxidation of 1a and 1b with different product enantioselectivities. In the case of 1a, a moderately enantioselective hydroxylation at the allelic C(3) with the formation of 1-hexen-3-ol (4a) by microsomes from control or preinduced rats was also observed. The oxidation of this metabolite was, in turn, catalyzed by rat liver microsomes and mainly by rat p450 2C11, leading exclusively to the formation of 1-hexen-3-one, with no double bond epoxidation being observed. The stereochemical course of the microsomal epoxide hydrolase-catalyzed hydrolysis of the epoxy alcohols, threo-(:)- and erythro-(:)-1,2-epoxyhexan-3-ol, theoretically expected to be formed from 4a, has been investigated.

用途と製造

Uses · 3 件

Used in fuels and as a chemical intermediate; [ACGIH]

IN LINEAR ALPHA-OLEFIN MIXT FOR PRODN OF PRIMARY ALCOHOLS; COMONOMER FOR HIGH DENSITY POLYETHYLENE

Synthesis of flavors, perfumes, dyes, resins, polymer modifier

ImpuritiesAlpha-olefins of C4, C6-C15 and >C20 are by-products of oligomerization reactions.
U.S. Exports · 2 件

(1974) 3.4X10+10 G (ALL C6-C20 ALPHA OLEFINS)

(1975) 2.27X10+10 G(EST-LINEAR ALPHA-OLEFINS)

U.S. Production · 3 件

2023: 1,000,000,000 - <2,500,000,000 lb

(1972) 1.6X10+11 G (ALL C6-C20 ALPHA-OLEFINS)

(1975) 1.7X10+11 G(EST-LINEAR ALPHA-OLEFINS)

Consumption PatternsAN ESTIMATED 5.5X10+9 GRAMS OF ISOLATED 1-HEXENE WAS USED AS A COMONOMER FOR HIGH DENSITY POLYETHYLENE (1974)
Consumer UsesNot Known or Reasonably Ascertainable
応用分野 · 4 件

用途有機合成原料。

用途高分子改質剤、中低圧ポリエチレンのコモノマー、LLDPEのコモノマー

使用1-Hexene is used as a solvent, paint thinner and a medium for conducting chemical reactions. It is a commoner and used in the preparation of both low density and high density polyethylenes. It acts as an adhesives, lubricants, lubricant additives and sealant chemicals. Further, it is used in the preparation of hex-1-en-3-one, heptanal and heptanoic acid. It is also employed in the synthesis of linear plasticizers, oxo-alcohols, motor fuels, automotive additives and biodegradable surfactants. In addition to this, it is used in the preparation of mercaptans, flavors and fragrances, alkyl metals, halides and alkyl silanes.

一般的な説明A clear colorless liquid with a petroleum like odor. Flash point -9°F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.

調製方法

純化方法Purify it by stirring over Na/K alloy for at least 6hours, then fractionally distil it from sodium under nitrogen. [Beilstein 1 IV 828.]

補足説明

定義ChEBI: An alkene that is hexane carrying a double bond at position 1.

関連反応

180 件

関連ノート

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