AromaDb: A Database of Plant's Aroma Molecules

(E)-beta-Damascenone Details

: IUPAC Name
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
:Chemical Class
Ketone
:CAS Registry Number
23726-93-4
:Description

:Fragrance Type
apple

Physical and Chemical properties

PUBCHEM ID5366074
Molecular Weight (mg/mol)190.281
Molecular FormulaC13H18O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Canonical SMILESC/C=C/C(=O)/C1=C(C)/C=CCC1(C)C
PUBCHEM IUPAC INCHIKEYPOIARNZEYGURDG-FNORWQNLSA-N
Solubility Level2
Vapour Pressure-1.86

Absorption and Metabolism information

XLOGP3 AA3.2
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.542
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 LD500.504083 g/kg_body_weight
Ocular IrritancySevere
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 23726-93-4
2 23726-93-4
3 23726-93-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 23726-93-4 (E)-beta-Damascenone

Compound Image


2D Structure

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