AromaDb: A Database of Plant's Aroma Molecules

Butyl -3 oxobutanoate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID19352744
Molecular Weight (mg/mol)158.2
Molecular FormulaC8H14O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name
Canonical SMILESCCCC[C@@H](C(C)=O)C(=O)O
PUBCHEM IUPAC INCHIKEYJOBPYXBNOWQAEY-ZETCQYMHSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA46.53
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP981.537
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.915249
Ocular IrritancySevere
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 Butyl -3 oxobutanoate

Compound Image


2D Structure

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