AromaDb: A Database of Plant's Aroma Molecules

Beta-Methylionone Details

: IUPAC Name
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type
Flower

Physical and Chemical properties

PUBCHEM ID5375218
Molecular Weight (mg/mol)206.324
Molecular FormulaC14H22O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
Canonical SMILESCCC(=O)/C=C/C1=C(C)/CCCC1(C)C
PUBCHEM IUPAC INCHIKEYLMWNGLDCJDIIBR-CMDGGOBGSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.4
CACTVS TPSA17.1
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.022
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.733723 g/kg_body_weight
Ocular IrritancyMild
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 Beta-Methylionone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Night-flowering Jasmine Nyctanthes essential oil
2 Night-flowering Jasmine Nyctanthes essential oil

Compound Image


2D Structure

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(External database - ChemAxon)