AromaDb: A Database of Plant's Aroma Molecules

4-Methyl-1-phenyl-2-pentanone Details

: IUPAC Name
4-Methyl-1-phenyl-2-pentanone
:Chemical Class
:CAS Registry Number
5349-62-2
:Description

:Fragrance Type
spicy

Physical and Chemical properties

PUBCHEM ID219672
Molecular Weight (mg/mol)176.26
Molecular FormulaC12H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name4-Methyl-1-phenyl-2-pentanone
Canonical SMILESCC(C)CC(=O)Cc1ccccc1
PUBCHEM IUPAC INCHIKEYDTYGTEGDVPAKDA-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.53

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.969
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.764921
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 5349-62-2
2 5349-62-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5349-62-2 4-Methyl-1-phenyl-2-pentanone

Compound Image


2D Structure

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