AromaDb: A Database of Plant's Aroma Molecules

2-Benzylidenehexanal Details

: IUPAC Name
alpha-Butylcinnamaldehyde
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID5385520
Molecular Weight (mg/mol)188.271
Molecular FormulaC13H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Namealpha-Butylcinnamaldehyde
Canonical SMILESCCCC/C(C=O)=Cc1ccccc1
PUBCHEM IUPAC INCHIKEYGFBCBQNBXRPRQD-JLHYYAGUSA-N
Solubility Level3
Vapour Pressure-2.228

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.764
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.823
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Benzylidenehexanal

Compound Image


2D Structure

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