AromaDb: A Database of Plant's Aroma Molecules

Benzylidene acetone Details

: IUPAC Name
4-Phenyl-3-buten-2-one
:Chemical Class
:CAS Registry Number
1896-62-4
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID637759
Molecular Weight (mg/mol)146.19
Molecular FormulaC10H10O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name4-Phenyl-3-buten-2-one
Canonical SMILESCC(=O)/C=C/c1ccccc1
PUBCHEM IUPAC INCHIKEYBWHOZHOGCMHOBV-BQYQJAHWSA-N
Solubility Level3
Vapour Pressure-1.638

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.79
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.028
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.789335
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 1896-62-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1896-62-4 Benzylidene acetone

Compound Image


2D Structure

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