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Phenyl Ethyl Butyrate Details

: IUPAC Name
ethyl 4-phenylbutanoate
:Chemical Class
Ester
:CAS Registry Number
10031-93-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID61452
Molecular Weight (mg/mol)192.254
Molecular FormulaC12H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Nameethyl 4-phenylbutanoate
Canonical SMILESCCOC(=O)CCCc1ccccc1
PUBCHEM IUPAC INCHIKEYGGFNXKFGVQQNRV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.211

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.981
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD5012.8379 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 10031-93-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 10031-93-3 Phenyl Ethyl Butyrate

Compound Image


2D Structure

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(External database - ChemAxon)