AromaDb: A Database of Plant's Aroma Molecules

Benzyl propanoate Details

: IUPAC Name
Benzylpropionate
:Chemical Class
:CAS Registry Number
122-63-4
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID31219
Molecular Weight (mg/mol)164.206
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NameBenzylpropionate
Canonical SMILESCCC(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYVHOMAPWVLKRQAZ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.271
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 LD503.11295
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
1 122-63-4
2 122-63-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 122-63-4 Benzyl propanoate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures