AromaDb: A Database of Plant's Aroma Molecules

Jasmolin Details

: IUPAC Name
[2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5371268
Molecular Weight (mg/mol)330.461
Molecular FormulaC21H30O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
IUPAC Name[2-methyl-4-oxo-3-[(E)-pent-2-enyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Canonical SMILESCC/C=C/C/C2=C(C)/C(OC(=O)C1C(/C=C(C)C)C1(C)C)CC2=O
PUBCHEM IUPAC INCHIKEYNZKIRHFOLVYKFT-CMDGGOBGSA-N
Solubility Level2
Vapour Pressure-5.493

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA43.4
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP984.901
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.836851 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 Jasmolin

Compound Image


2D Structure

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