AromaDb: A Database of Plant's Aroma Molecules

(E)-Beta-Damascone Details

: IUPAC Name
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
:Chemical Class
Alcohol
:CAS Registry Number
:Description

beta-Damascone is found in tea. beta-Damascone is a constituent of tea and rose oils.

:Fragrance Type
Tea

Physical and Chemical properties

PUBCHEM ID5374527
Molecular Weight (mg/mol)192.297
Molecular FormulaC13H20O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
Canonical SMILESC/C=C/C(=O)/C1=C(C)/CCCC1(C)C
PUBCHEM IUPAC INCHIKEYBGTBFNDXYDYBEY-FNORWQNLSA-N
Solubility Level2
Vapour Pressure-1.337

Absorption and Metabolism information

XLOGP3 AA3.5
CACTVS TPSA17.1
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.987
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 ToxicityNon-Toxic
Rat Oral LD500.661938 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 (E)-Beta-Damascone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Starflower Borago officinalis essential oil
2 Snowbell styrax officinalis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)