AromaDb: A Database of Plant's Aroma Molecules

6,10-Dimethyl-3,5,9-undecatrien-2-one Details

: IUPAC Name
Pseudoionone
:Chemical Class
:CAS Registry Number
3548-78-5
:Description

:Fragrance Type
floral aroma

Physical and Chemical properties

PUBCHEM ID1757003
Molecular Weight (mg/mol)192.303
Molecular FormulaC13H20O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NamePseudoionone
Canonical SMILESC/C(C)=C/CC/C(C)=C/C=C/C(C)=O
PUBCHEM IUPAC INCHIKEYJXJIQCXXJGRKRJ-KOOBJXAQSA-N
Solubility Level3
Vapour Pressure-1.869

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.736
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.0685
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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 3548-78-5
2 3548-78-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3548-78-5 6,10-Dimethyl-3,5,9-undecatrien-2-one

Compound Image


2D Structure

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