AromaDb: A Database of Plant's Aroma Molecules

Alpha-Damascone Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID5366077
Molecular Weight (mg/mol)192.303
Molecular FormulaC13H20O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
IUPAC Name
Canonical SMILESC/C=C/C(=O)[C@H]1/C(C)=CCCC1(C)C
PUBCHEM IUPAC INCHIKEYCRIGTVCBMUKRSL-HOSRBBHYSA-N
Solubility Level2
Vapour Pressure-1.908

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA54.37
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.582
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.81829
Ocular IrritancySevere
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Alpha-Damascone

Compound Image


2D Structure

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