AromaDb: A Database of Plant's Aroma Molecules

Butyl isovalerate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
109-19-3
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID7981
Molecular Weight (mg/mol)158.243
Molecular FormulaC9H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name
Canonical SMILESCCCCOC(=O)CC(C)C
PUBCHEM IUPAC INCHIKEYAYWJSCLAAPJZEF-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA46.53
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.724
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.02933
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
1 109-19-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 109-19-3 Butyl isovalerate

Compound Image


2D Structure

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