AromaDb: A Database of Plant's Aroma Molecules

2-Acetyltoluene Details

: IUPAC Name
2-Methylacetophenone
:Chemical Class
:CAS Registry Number
26444-19-9
:Description

:Fragrance Type
coconut aroma

Physical and Chemical properties

PUBCHEM ID11340
Molecular Weight (mg/mol)134.179
Molecular FormulaC9H10O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name2-Methylacetophenone
Canonical SMILESCC(=O)c1ccccc1C
PUBCHEM IUPAC INCHIKEYYXWWHNCQZBVZPV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.747

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.056
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 LD500.749179
Ocular IrritancyNone
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 26444-19-9
2 26444-19-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 26444-19-9 2-Acetyltoluene

Compound Image


2D Structure

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