AromaDb: A Database of Plant's Aroma Molecules

Benzyl isopentanoate Details

: IUPAC Name
Benzylisovalerate
:Chemical Class
:CAS Registry Number
103-38-8
:Description

:Fragrance Type
Apple

Physical and Chemical properties

PUBCHEM ID7651
Molecular Weight (mg/mol)192.26
Molecular FormulaC12H16O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameBenzylisovalerate
Canonical SMILESCC(C)CC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYHVJKZICIMIWFCP-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.79
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.979
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.2467
Ocular IrritancyNone
Hepatotoxic#Prediction0
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
1 103-38-8
2 103-38-8
3 103-38-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-38-8 Benzyl isopentanoate

Compound Image


2D Structure

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