AromaDb: A Database of Plant's Aroma Molecules

p-Cresyl isovalerate Details

: IUPAC Name
p-Tolyl3-methylbutyrate
:Chemical Class
:CAS Registry Number
55066-56-3
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID62092
Molecular Weight (mg/mol)192.26
Molecular FormulaC12H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Namep-Tolyl3-methylbutyrate
Canonical SMILESCc1ccc(OC(=O)CC(C)C)cc1
PUBCHEM IUPAC INCHIKEYMVDPTWHTUYDLTL-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.032

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.458
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 LD501.15356
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 55066-56-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 55066-56-3 p-Cresyl isovalerate

Compound Image


2D Structure

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