AromaDb: A Database of Plant's Aroma Molecules

Butyl valerate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
591-68-4
:Description

:Fragrance Type
apple-raspberry

Physical and Chemical properties

PUBCHEM ID61137
Molecular Weight (mg/mol)158.243
Molecular FormulaC9H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCCCOC(=O)CCCC
PUBCHEM IUPAC INCHIKEYOKJADYKTJJGKDX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.401

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.929
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 ToxicityNon-Toxic
Rat Oral LD505.60408
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
1 591-68-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 591-68-4 Butyl valerate

Compound Image


2D Structure

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