AromaDb: A Database of Plant's Aroma Molecules

p-Cresylic acetate Details

: IUPAC Name
p-Tolylacetate
:Chemical Class
:CAS Registry Number
622-47-9
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID248474
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Namep-Tolylacetate
Canonical SMILESCc1ccc(CC(=O)O)cc1
PUBCHEM IUPAC INCHIKEYGXXXUZIRGXYDFP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.917

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.98
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.62456
Ocular IrritancySevere
Hepatotoxic#Prediction1
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
1 622-47-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 622-47-9 p-Cresylic acetate

Compound Image


2D Structure

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