기본 정보
- 표준 SMILES
CC1=CCC(=O)O1- InChIKey
QOTQFLOTGBBMEX-UHFFFAOYSA-N- 분자식
- C5H6O2
- 평균 분자량
- 98.1 g/mol
- 단동위원소 질량
- 98.03677943
개요
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.
이름 및 식별자
- 우선 이름
- alpha-Angelica lactone
- IUPAC
- 5-methyl-3H-furan-2-one
이름 및 동의어
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
이름 더 보기
a-Angelica lactonealpha-AngelicalactonUNII-29CRF6L9C5delta(sup 2)-Angelica lactoneCCRIS 3594DTXSID7047693.beta.,.gamma.-Angelica lactonea-angelicalactone
데이터베이스 식별자
- CAS
591-12-8- PubChem CID
- 11559
- DTXSID
DTXSID7047693- ChEMBL
CHEMBL478640- ChEBI
CHEBI:36433- UNII
- 29CRF6L9C5
- EC Number
- 209-701-8
- Nikkaji
- J13.666B
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 124
실험 및 물리화학적 성질
SpringerMaterials PropertiesCoriolis coupling
Density1.084 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, slightly soluble in water
(in ethanol)
Boiling Point167-170 °C
Refractive Index1.443-1.451
Physical Descriptionclear, light to dark yellow liquid with a sweet herbaceous odour reminiscent of tobacco
안전 및 규제
GHS 분류
GHS Classification
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
유해성 정보
Regulatory Information
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
Skin Sens. 1A (99.9%)
Flammable liquids - Category 4
화학 및 산업
용도 및 제조
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2(3H)-Furanone, 5-methyl-: ACTIVE
관련 반응
3건
연결된 노트
불러오는 중…