AromaDb: A Database of Plant's Aroma Molecules

Acetyl-m-xylene Details

: IUPAC Name
2,4-Dimethylacetophenone
:Chemical Class
:CAS Registry Number
89-74-7
:Description

:Fragrance Type
minty??

Physical and Chemical properties

PUBCHEM ID6985
Molecular Weight (mg/mol)148.206
Molecular FormulaC10H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2,4-Dimethylacetophenone
Canonical SMILESCC(=O)c1ccc(C)cc1C
PUBCHEM IUPAC INCHIKEYHSDSKVWQTONQBJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.084

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.542
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 LD501.85971
Ocular IrritancyMild
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 89-74-7
2 89-74-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 89-74-7 Acetyl-m-xylene

Compound Image


2D Structure

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