AromaDb: A Database of Plant's Aroma Molecules

B-Phenylethyl Benzoate Details

: IUPAC Name
2-phenylethyl benzoate
:Chemical Class
Ester
:CAS Registry Number
94-47-3
:Description

:Fragrance Type
camomile

Physical and Chemical properties

PUBCHEM ID7194
Molecular Weight (mg/mol)226.27
Molecular FormulaC15H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name2-phenylethyl benzoate
Canonical SMILESO=C(OCCc1ccccc1)c2ccccc2
PUBCHEM IUPAC INCHIKEYOSORMYZMWHVFOZ-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-3.632

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.59
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 ToxicityToxic
Rat Oral LD503.98827 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 94-47-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 94-47-3 B-Phenylethyl Benzoate

Compound Image


2D Structure

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