AromaDb: A Database of Plant's Aroma Molecules

1-Acetyl-4-methylbenzene Details

: IUPAC Name
4-Methylacetophenone
:Chemical Class
Alkene
:CAS Registry Number
122-00-9
:Description

:Fragrance Type
fruity, floral

Physical and Chemical properties

PUBCHEM ID8500
Molecular Weight (mg/mol)134.179
Molecular FormulaC9H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name4-Methylacetophenone
Canonical SMILESCC(=O)c1ccc(C)cc1
PUBCHEM IUPAC INCHIKEYGNKZMNRKLCTJAY-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.826

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.056
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.13271
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
1 122-00-9
2 122-00-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-00-9 1-Acetyl-4-methylbenzene

Compound Image


2D Structure

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