AromaDb: A Database of Plant's Aroma Molecules

Butyric acid, phenyl ester Details

: IUPAC Name
Phenylbutyrate
:Chemical Class
Acid
:CAS Registry Number
4346-18-3
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID20354
Molecular Weight (mg/mol)164.206
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NamePhenylbutyrate
Canonical SMILESCCCC(=O)Oc1ccccc1
PUBCHEM IUPAC INCHIKEYIGVPBCZDHMIOJH-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.436

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.72
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.60689
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 4346-18-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4346-18-3 Butyric acid, phenyl ester

Compound Image


2D Structure

Download




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