AromaDb: A Database of Plant's Aroma Molecules

Butyl acetate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
123-86-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID31272
Molecular Weight (mg/mol)116.162
Molecular FormulaC6H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name
Canonical SMILESCCCCOC(C)=O
PUBCHEM IUPAC INCHIKEYDKPFZGUDAPQIHT-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA52.32
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.349
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 LD505.3179
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
1 123-86-4 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 123-86-4 Butyl acetate

Compound Image


2D Structure

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