AromaDb: A Database of Plant's Aroma Molecules

p-Cresyl acetate Details

: IUPAC Name
p-Tolylacetate
:Chemical Class
:CAS Registry Number
140-39-6
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID8797
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Namep-Tolylacetate
Canonical SMILESCC(=O)Oc1ccc(C)cc1
PUBCHEM IUPAC INCHIKEYCDJJKTLOZJAGIZ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.174

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.083
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 LD501.73712
Ocular IrritancySevere
Hepatotoxic#Prediction1
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
1 140-39-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 140-39-6 p-Cresyl acetate

Compound Image


2D Structure

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