AromaDb: A Database of Plant's Aroma Molecules

3-Benzylidene-2-butanone Details

: IUPAC Name
3-Methyl-4-phenyl-3-buten-2-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
camphor

Physical and Chemical properties

PUBCHEM ID5370646
Molecular Weight (mg/mol)160.217
Molecular FormulaC11H12O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name3-Methyl-4-phenyl-3-buten-2-one
Canonical SMILESCC(=O)/C(C)=C/c1ccccc1
PUBCHEM IUPAC INCHIKEYBQJFBHBDOAIIGS-CMDGGOBGSA-N
Solubility Level3
Vapour Pressure-1.568

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.474
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.964126
Ocular IrritancyMild
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 3-Benzylidene-2-butanone

Compound Image


2D Structure

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