AromaDb: A Database of Plant's Aroma Molecules

Acetoyl butyrate Details

: IUPAC Name
Butan-3-one-2-ylbutanoate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
red berry

Physical and Chemical properties

PUBCHEM ID529253
Molecular Weight (mg/mol)158.2
Molecular FormulaC8H14O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameButan-3-one-2-ylbutanoate
Canonical SMILESCCCC(=O)O[C@H](C)C(C)=O
PUBCHEM IUPAC INCHIKEYLJDWJXUIGKSETE-SSDOTTSWSA-N
Solubility Level4
Vapour Pressure-0.9

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.21
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 LD502.17196
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Acetoyl butyrate

Compound Image


2D Structure

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