Methyl 2-hexenoate

HCID 61310CAS 2396-77-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCC=CC(=O)OC
InChIKey: GFUGBRNILVVWIE-UHFFFAOYSA-N
分子式: C7H12O2
平均分子量: 128.17 g/mol
単同位体質量: 128.08372962

概要

Methyl 2-hexenoate has been reported in Annona muricata and Carica papaya with data available.

名称と識別子

優先名称: Methyl 2-hexenoate
IUPAC: methyl hex-2-enoate

名称と別名

methyl hex-2-enoate2-Hexenoic acid, methyl ester2396-77-2Methyl beta-propylacrylateUNII-Q6M9281R5YFEMA No. 2709AI3-36590DTXSID2062375Q6M9281R5YMethyl hex-2-enoic acidRefChem:157339DTXCID5036975

名称をさらに表示

(E,Z)-METHYL 2-HEXENOATEMETHYL 2-HEXENOATE [FHFI]METHYL 2-HEXENOATE, (2E,2Z)-607-296-6925-056-1METHYL 2-HEXENOATEMFCD00048798methyl hexaenoate

データベース識別子

CAS: 2396-77-2
PubChem CID: 61310
DTXSID: DTXSID2062375
EC Number: 607-296-6、925-056-1

物性

構造計算による物性

XLogP: 1.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 105

実験および物理化学的性質

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.911-0.916

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Very slightly soluble in water; soluble in oils

Soluble (in ethanol)

Boiling Point168-170 °C

Refractive Index1.423-1.429

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 156 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Hexenoic acid, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Hexenoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

化学と産業

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Hexenoic acid, methyl ester: ACTIVE