AromaDb: A Database of Plant's Aroma Molecules

p-Cresyl phenylacetate Details

: IUPAC Name
p-Tolylphenylacetate
:Chemical Class
:CAS Registry Number
101-94-0
:Description

:Fragrance Type
faint lily

Physical and Chemical properties

PUBCHEM ID60997
Molecular Weight (mg/mol)226.277
Molecular FormulaC15H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Namep-Tolylphenylacetate
Canonical SMILESCc2ccc(OC(=O)Cc1ccccc1)cc2
PUBCHEM IUPAC INCHIKEYOJEQSSJFSNLMLB-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.13

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.782
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 LD500.804862
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 101-94-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 101-94-0 p-Cresyl phenylacetate

Compound Image


2D Structure

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