AromaDb: A Database of Plant's Aroma Molecules

3-Octanone Details

: IUPAC Name
octan-3-one
:Chemical Class
Ketone
:CAS Registry Number
106-68-3
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID246728
Molecular Weight (mg/mol)128.212
Molecular FormulaC8H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameoctan-3-one
Canonical SMILESCCCCCC(=O)CC
PUBCHEM IUPAC INCHIKEYRHLVCLIPMVJYKS-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.085

Absorption and Metabolism information

XLOGP3 AA2.3
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.598
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 LD502.95744 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
1 106-68-3 NA NA NA NA NA
2 106-68-3 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 106-68-3 3-Octanone

Compound Image


2D Structure

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(External database - ChemAxon)