基本情報
- CAS
1821-29-0- 標準SMILES
CC(=O)/C=C/C(C)C- InChIKey
IYMKNYVCXUEFJE-SNAWJCMRSA-N- 分子式
- C7H12O
- 平均分子量
- 112.17 g/mol
- 単同位体質量
- 112.088815
概要
5-Methyl-3E-hexen-2-one is an enone.
名称と識別子
- 優先名称
- 5-Methyl-3-hexen-2-one
- IUPAC
- (E)-5-methylhex-3-en-2-one
- 英語名
- (E)-5-methylhex-3-en-2-one
- 分子式
- C7H12O
- 分子量
- 112.17
名称と別名
5-METHYL-3-HEXEN-2-ONE(E)-5-methylhex-3-en-2-one3-Hexen-2-one, 5-methyl-5166-53-0filbert hexenone5-Methyl-3E-hexen-2-one(3E)-5-methylhex-3-en-2-oneBRN 1720101EINECS 225-950-5AI3-221718L0NZD2EIQ(3E)-5-Methyl-3-hexen-2-one
名称をさらに表示
3-Hexen-2-one, 5-methyl-, (3E)-
3-Hexen-2-one, 5-Meisobutylidene acetone(E)-5-Methyl-3-hexen-2-oneUNII-8L0NZD2EIQ3-01-00-03005 (Beilstein Handbook Reference)3-Hexen-2-one, 5-methyl-, (E)-5-methyl-hex-3-en-2-one5-METHYL-3-HEXEN-2-ONE [FHFI]
データベース識別子
- CAS
1821-29-0、5166-53-0- PubChem CID
- 5363140
- DTXSID
DTXSID601310541- ChEBI
CHEBI:195655- UNII
- 8L0NZD2EIQ
- EC Number
- 225-950-5
- Nikkaji
- J36.846F、J953.510A
物性
構造計算による物性
- XLogP
- 1.5
- 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
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 101
実験および物理化学的性質
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.838-0.843
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
Miscible at room temperature (in ethanol)
Boiling Point77.5 °C (50 mm Hg)
Refractive Index1.437-1.441
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
clear colourless liquid; pungent metalic odour
物理化学的性質
- LogP
- 1.441 · 1.441 (est)
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 303 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3-Hexen-2-one, 5-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Hexen-2-one, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS] See Mesityl oxide and 6-Methylhept-5-en-2-one.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
毒性情報
Toxicity DataLCLo (rat) = 500 ppm/4hr
化学と産業
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexen-2-one, 5-methyl-: ACTIVE
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