AromaDb: A Database of Plant's Aroma Molecules

Alpha-Thujone Details

: IUPAC Name
(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
:Chemical Class
Monoterpene
:CAS Registry Number
546-80-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID261491
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
Canonical SMILESCC(C)C12CC(=O)C(C)C1C2
PUBCHEM IUPAC INCHIKEYUSMNOWBWPHYOEA-MRTMQBJTSA-N
Solubility Level3
Vapour Pressure-0.975

Absorption and Metabolism information

XLOGP3 AA2.3
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.91
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.227828 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesTAS2R14, TAS2R10

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
1 546-80-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 546-80-5 Alpha-Thujone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Clarysage Salvia officinalis essential oil
2 Satureja hortensis Satureja hortensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)