alpha-Angelica lactone

HCID 11559CAS 591-12-8

基本情報

標準SMILES: CC1=CCC(=O)O1
InChIKey: QOTQFLOTGBBMEX-UHFFFAOYSA-N
分子式: C5H6O2
平均分子量: 98.1 g/mol
単同位体質量: 98.03677943

概要

Alpha-angelica lactone is an angelica lactone and a butenolide. It is functionally related to a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone.

名称と識別子

優先名称: alpha-Angelica lactone
IUPAC: 5-methyl-3H-furan-2-one

名称と別名

alpha-Angelica lactone591-12-85-Methylfuran-2(3H)-onealpha-Angelicalactone5-Methyl-2(3H)-furanone5-methyl-3H-furan-2-one2(3H)-FURANONE, 5-METHYL-4-Hydroxypent-3-enoic acid lactone4-Hydroxy-3-pentenoic acid gamma-lactonedelta(2)-Angelica lactone.alpha.-Angelica lactonegamma-Methyl-beta,gamma-crotonolactone

名称をさらに表示

a-Angelica lactonealpha-AngelicalactonUNII-29CRF6L9C5delta(sup 2)-Angelica lactoneCCRIS 3594DTXSID7047693.beta.,.gamma.-Angelica lactonea-angelicalactone

データベース識別子

CAS: 591-12-8
PubChem CID: 11559
DTXSID: DTXSID7047693
ChEMBL: CHEMBL478640
ChEBI: CHEBI:36433
UNII: 29CRF6L9C5
EC Number: 209-701-8
Nikkaji: J13.666B

物性

構造計算による物性

XLogP: 0.6
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: 0
重原子数: 7
形式電荷: 0
複雑度: 124

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

Density1.084 (20 °C/20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

soluble in alcohol, slightly soluble in water

(in ethanol)

Boiling Point167-170 °C

Refractive Index1.443-1.451

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1560) of reports.

Warning

H317 (99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1560 reports by companies from 5 notifications to the ECHA C&L Inventory.

Warning

危険有害性情報

Regulatory Information · 2 件

Chemical: 2(3H)-Furanone, 5-methyl-

2(3H)-Furanone, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2(3H)-Furanone, 5-methyl-: Environment tier I assessment

Hazard Classes and Categories · 2 件

Skin Sens. 1A (99.9%)

Flammable liquids - Category 4

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

General Manufacturing Information2(3H)-Furanone, 5-methyl-: ACTIVE