AromaDb: A Database of Plant's Aroma Molecules

(E)-Octenal Details

: IUPAC Name
(E)-2-butyloct-2-enal
:Chemical Class
Aldehyde
:CAS Registry Number
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID5352696
Molecular Weight (mg/mol)182.302
Molecular FormulaC12H22O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count8
IUPAC Name(E)-2-butyloct-2-enal
Canonical SMILESCCCCC/C=C(C=O)CCCC
PUBCHEM IUPAC INCHIKEYLYGMPIZYNJGJKP-ZRDIBKRKSA-N
Solubility Level2
Vapour Pressure -1.606

Absorption and Metabolism information

XLOGP3 AA4.5
CACTVS TPSA17.1
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.557
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD505.43068 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 (E)-Octenal

Compound Image


2D Structure

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