AromaDb: A Database of Plant's Aroma Molecules

2-Octanone Details

: IUPAC Name
octan-2-one
:Chemical Class
Ketone
:CAS Registry Number
111-13-7
:Description

:Fragrance Type
apple

Physical and Chemical properties

PUBCHEM ID8093
Molecular Weight (mg/mol)128.212
Molecular FormulaC8H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameoctan-2-one
Canonical SMILESCCCCCCC(C)=O
PUBCHEM IUPAC INCHIKEYZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.387
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 ToxicityNon-Toxic
Rat Oral LD503.23095 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
1 111-13-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-13-7 2-Octanone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Lemon grass Cymbopogan citratus essential oil
2 Oregano Origanum vulgare essential oil

Compound Image


2D Structure

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