2-Methyl-2-butenal

HCID 10336CAS 1115-11-3

基本情報

標準SMILES: CC=C(C)C=O
InChIKey: ACWQBUSCFPJUPN-UHFFFAOYSA-N
分子式: C5H8O
平均分子量: 84.12 g/mol
単同位体質量: 84.05751488

概要

(2E/Z)-2-methyl-2-butenal has been reported in Camellia sinensis, Angelica gigas, and other organisms with data available.

名称と識別子

優先名称: 2-Methyl-2-butenal
IUPAC: 2-methylbut-2-enal

名称と別名

2-methylbut-2-enal2-METHYL-2-BUTENAL1115-11-3DTXSID00859414RefChem:910039DTXCID708097292-methyl-but-2-enal100365-71-7Crotonaldehyde, 2-methyl-Butenal, 2-methyl-(e)-2-methyl-2-butenaltrans-2,3-Dimethylacrolein

名称をさらに表示

trans-2-MethylcrotonaldehydeSCHEMBL258721SCHEMBL263323Butenal, 2-methyl- (9CI)SCHEMBL17581097SCHEMBL27751089SB85396DB-051666

データベース識別子

CAS: 1115-11-3
PubChem CID: 10336
DTXSID: DTXSID00859414

物性

構造計算による物性

XLogP: 0.9
極性表面積: 17.1 Å²
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: 1
重原子数: 6
形式電荷: 0
複雑度: 72

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

SpringerMaterials PropertiesDensity

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.868-0.873 (20 °C)

Solubility · 2 件

Slightly soluble in water; soluble in ether and most oils

soluble (in ethanol)

Boiling Point117-118 °C

安全と法規制

危険有害性情報

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] See Crotonaldehyde.

化学と産業

用途と製造

Use Classification · 2 件

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes