AromaDb: A Database of Plant's Aroma Molecules

(Z)-Tagetenone Details

: IUPAC Name
(5Z)-2,6-dimethylocta-2,5,7-trien-4-one
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6428432
Molecular Weight (mg/mol)150.218
Molecular FormulaC10H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name(5Z)-2,6-dimethylocta-2,5,7-trien-4-one
Canonical SMILESC=C/C(C)=C/C(=O)/C=C(C)/C
PUBCHEM IUPAC INCHIKEYXUINKEIPBTYUJP-CLFYSBASSA-N
Solubility Level3
Vapour Pressure-0.775

Absorption and Metabolism information

XLOGP3 AA3.3
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.054
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.444308 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 (Z)-Tagetenone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Tegetes Vanphool Tagetes minuta Vanphool essential oil

Compound Image


2D Structure

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(External database - ChemAxon)