AromaDb: A Database of Plant's Aroma Molecules

2-Phenylethyl Acetate Details

: IUPAC Name
2-phenylethyl acetate
:Chemical Class
Ester
:CAS Registry Number
103-45-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID7654
Molecular Weight (mg/mol)164.201
Molecular FormulaC10H12O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name2-phenylethyl acetate
Canonical SMILESCC(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYMDHYEMXUFSJLGV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.925
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD504.25439 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesCES1,ACSS2,ACSS1,ACHE,CES2,ALDH2,ALDH1B1,ALDH9A1,AOX1,PGR,CA2,CYP3A4,DYT10,ALDH3B1,ALDH3B2,MPO,CYP19A1,ABCB1,CYP2E1,CYP17A1,ALDH1A3,PON2,PON3,ASPA,BCHE

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
1 103-45-7 NA NA NA NA NA
2 103-45-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 103-45-7 2-Phenylethyl Acetate

Compound Image


2D Structure

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