AromaDb: A Database of Plant's Aroma Molecules

2-Benzylideneoctanal Details

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

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID1550884
Molecular Weight (mg/mol)216.325
Molecular FormulaC15H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Namealpha-Hexylcinnamaldehyde
Canonical SMILESCCCCCC/C(C=O)=Cc1ccccc1
PUBCHEM IUPAC INCHIKEYGUUHFMWKWLOQMM-NTCAYCPXSA-N
Solubility Level2
Vapour Pressure-3.11

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.676
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 LD505.64482
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Benzylideneoctanal

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures