AromaDb: A Database of Plant's Aroma Molecules

(E,E)-3,5-octadien-2-one Details

: IUPAC Name
octa-3,5-dien-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID181575
Molecular Weight (mg/mol)124.184
Molecular FormulaC8H12O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Nameocta-3,5-dien-2-one
Canonical SMILESCC/C=C/C=C/C(C)=O
PUBCHEM IUPAC INCHIKEYLWRKMRFJEUFXIB-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.147

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.919
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.785169
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 (E,E)-3,5-octadien-2-one

Compound Image


2D Structure

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