AromaDb: A Database of Plant's Aroma Molecules

Benzyl carbinyl acetate Details

: IUPAC Name
Phenethylacetate
:Chemical Class
:CAS Registry Number
103-25-3
:Description

:Fragrance Type
rosy-fruity

Physical and Chemical properties

PUBCHEM ID7643
Molecular Weight (mg/mol)164.206
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC NamePhenethylacetate
Canonical SMILESCOC(=O)CCc1ccccc1
PUBCHEM IUPAC INCHIKEYRPUSRLKKXPQSGP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.176
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.02582
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
1 103-25-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-25-3 Benzyl carbinyl acetate

Compound Image


2D Structure

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