AromaDb: A Database of Plant's Aroma Molecules

Acetocumene Details

: IUPAC Name
1-(4-isopropylphenyl)ethanone
:Chemical Class
:CAS Registry Number
645-13-6
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID12578
Molecular Weight (mg/mol)162.233
Molecular FormulaC11H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name1-(4-isopropylphenyl)ethanone
Canonical SMILESCC(=O)c1ccc(C(C)C)cc1
PUBCHEM IUPAC INCHIKEYPDLCCNYKIIUWHA-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.764
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.547183
Ocular IrritancyNone
Hepatotoxic#Prediction1
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
1 645-13-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 645-13-6 Acetocumene

Compound Image


2D Structure

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