AromaDb: A Database of Plant's Aroma Molecules

Benzyl 2-methylpropanoate Details

: IUPAC Name
Benzylisobutyrate
:Chemical Class
:CAS Registry Number
103-28-6
:Description

:Fragrance Type
fruity-floral

Physical and Chemical properties

PUBCHEM ID7646
Molecular Weight (mg/mol)178.233
Molecular FormulaC11H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC NameBenzylisobutyrate
Canonical SMILESCC(C)C(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYUIKJRDSCEYGECG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.57

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.733
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 LD502.92152
Ocular IrritancyNone
Hepatotoxic#Prediction0
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
1 103-28-6
2 103-28-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-28-6 Benzyl 2-methylpropanoate

Compound Image


2D Structure

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