AromaDb: A Database of Plant's Aroma Molecules

alpha-Angelica lactone Details

: IUPAC Name
4-Hydroxy-3-pentenoicacidlactone
:Chemical Class
:CAS Registry Number
13138-67-5
:Description

:Fragrance Type
tobacco

Physical and Chemical properties

PUBCHEM ID11559
Molecular Weight (mg/mol)98.103
Molecular FormulaC7H8O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Name4-Hydroxy-3-pentenoicacidlactone
Canonical SMILESOCOc1ccccc1
PUBCHEM IUPAC INCHIKEYDHFYLDMPSGAGTP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.445

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.404
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.613355
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 13138-67-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 13138-67-5 alpha-Angelica lactone

Compound Image


2D Structure

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