AromaDb: A Database of Plant's Aroma Molecules

o-Tolylisobutyrate Details

: IUPAC Name
o-Tolylisobutyrate
:Chemical Class
:CAS Registry Number
36438-54-7
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID61954
Molecular Weight (mg/mol)178.233
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameo-Tolylisobutyrate
Canonical SMILESCc1ccccc1OC(=O)C(C)C
PUBCHEM IUPAC INCHIKEYFDJBDZVTTXWIQM-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.811

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.213
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.761477
Ocular IrritancyMild
Hepatotoxic#Prediction0
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 36438-54-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 36438-54-7 o-Tolylisobutyrate

Compound Image


2D Structure

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