AromaDb: A Database of Plant's Aroma Molecules

Butyl 3-ketobutanoate Details

: IUPAC Name
Butylacetoacetate
:Chemical Class
:CAS Registry Number
591-60-6
:Description

:Fragrance Type
fermented fruit??????

Physical and Chemical properties

PUBCHEM ID11576
Molecular Weight (mg/mol)158.2
Molecular FormulaC8H14O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC NameButylacetoacetate
Canonical SMILESCCCCOC(=O)CC(C)=O
PUBCHEM IUPAC INCHIKEYREIYHFWZISXFKU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.26
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 LD502.28446
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
1 591-60-6
2 591-60-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 591-60-6 Butyl 3-ketobutanoate

Compound Image


2D Structure

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