AromaDb: A Database of Plant's Aroma Molecules

Allyl propionate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
2408-20-0
:Description

:Fragrance Type
apple/apricot

Physical and Chemical properties

PUBCHEM ID61319
Molecular Weight (mg/mol)114.146
Molecular FormulaC6H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name
Canonical SMILESC=CCOC(=O)CC
PUBCHEM IUPAC INCHIKEYXRFWKHVQMACVTA-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.009

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA42.37
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.304
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 ToxicityToxic
Rat Oral LD500.921785
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 2408-20-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2408-20-0 Allyl propionate

Compound Image


2D Structure

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