Grundinformationen
- Standard-SMILES
CC1=CCC(=O)O1- InChIKey
QOTQFLOTGBBMEX-UHFFFAOYSA-N- Summenformel
- C5H6O2
- Durchschnittliche Molmasse
- 98,1 g/mol
- Monoisotopische Masse
- 98,03677943
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- alpha-Angelica lactone
- IUPAC
- 5-methyl-3H-furan-2-one
Namen und Synonyme
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
Weitere Namen anzeigen
a-Angelica lactonealpha-AngelicalactonUNII-29CRF6L9C5delta(sup 2)-Angelica lactoneCCRIS 3594DTXSID7047693.beta.,.gamma.-Angelica lactonea-angelicalactone
Datenbank-Bezeichner
- CAS
591-12-8- PubChem CID
- 11559
- DTXSID
DTXSID7047693- ChEMBL
CHEMBL478640- ChEBI
CHEBI:36433- UNII
- 29CRF6L9C5
- EC Number
- 209-701-8
- Nikkaji
- J13.666B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 124
Experimentelle und physikochemische Eigenschaften
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
Sicherheit und Regulatorisches
GHS-Klassifizierung
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
Gefahrenhinweise
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
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2(3H)-Furanone, 5-methyl-: ACTIVE
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