2-methyl-2-prop-2-enylcyclopentane-1,3-dione (CED0221813)

Record Information
Version1.0
Creation Date2026-08-25 11:02:07 UTC
Update Date2026-08-25 11:02:07 UTC
Accession NumberCHEM263764
Identification
Common Name2-methyl-2-prop-2-enylcyclopentane-1,3-dione
ClassSmall Molecule
Description
2-methyl-2-prop-2-enylcyclopentane-1,3-dione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound has the formula C9H12O2 and an average molecular weight of 152.19 g/mol. It is further classified under the superclass of organic oxygen compounds and the class of organooxygen compounds.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H12O2
Average Molecular Mass152.190 g/mol
Monoisotopic Mass152.084 g/mol
CAS Registry Number26828-48-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H12O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3H,1,4-6H2,2H3
InChI KeyMCOMBKZMVPQQKK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1536.0Log mg/kg[860:2700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 2P9WQD7Mycobacterium tuberculosisPredicted (SEA)0.155698
Click to view 3D structureStreptokinaseP96471Streptococcus pyogenesPredicted (SEA)79.7954
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)1.32344
Click to view 3D structureGamma-aminobutyric acid receptor subunit alpha-4P28471Rattus norvegicusPredicted (SEA)11.0546
Click to view 3D structureSerine/threonine protein kinase UL97P16788HHV-5Predicted (SEA)16.6597
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)108.911
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)64.537
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)34.0201
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)3158.19
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)1178.56
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)2512.27
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)3962.06
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7141.5
Click to view 3D structureAdenylate cyclase type 1P19754Bos taurusPredicted (SEA)15.492
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)5433.88
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)3921.81
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)6000.15
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)4679.98
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7296.42
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)5287.13
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)2403.36
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)5699.26
Click to view 3D structureProstaglandin reductase 1P97584Rattus norvegicusPredicted (SEA)7.23998
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)6931.85
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)6508.58
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available