AromaDb: A Database of Plant's Aroma Molecules

Benzylacetaldehyde Details

: IUPAC Name
3-Phenylpropionaldehyde
:Chemical Class
:CAS Registry Number
104-53-0
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID7707
Molecular Weight (mg/mol)134.179
Molecular FormulaC9H10O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name3-Phenylpropionaldehyde
Canonical SMILESO=CCCc1ccccc1
PUBCHEM IUPAC INCHIKEYYGCZTXZTJXYWCO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.972
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.16272
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
1 104-53-0 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 104-53-0 Benzylacetaldehyde

Compound Image


2D Structure

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