2-methylprop-1-enyl 2-methylprop-2-enoate (CED0313102)

Record Information
Version1.0
Creation Date2026-09-01 12:31:56 UTC
Update Date2026-09-01 12:31:56 UTC
SynCED IDCED0313102
Secondary Accession Numbers
  • CHEM358952
Identification
Common Name2-methylprop-1-enyl 2-methylprop-2-enoate
ClassSmall Molecule
Description
2-methylprop-1-enyl 2-methylprop-2-enoate is a chemical compound with the formula C8H12O2. It has an average molecular weight of 140.18 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H12O2
Average Molecular MassNot Available
Monoisotopic Mass140.084 g/mol
CAS Registry Number63869-10-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=COC(=O)C(=C)C)C
InChI IdentifierInChI=1S/C8H12O2/c1-6(2)5-10-8(9)7(3)4/h5H,3H2,1-2,4H3
InChI KeyUBQPQJQGZDSHEX-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3885.0 Log mg/kg [2200:6900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
2
E-value
20.0072
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.171 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.73115
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9448
Supporting Reference Compounds
385
E-value
7355.58
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9585
Supporting Reference Compounds
373
E-value
7461.69
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9309
Supporting Reference Compounds
297
E-value
7247.14
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.184 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
2
E-value
15.1027
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9547
Supporting Reference Compounds
310
E-value
7432.5
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.231 Low confidence
Statistical Significance
0.156
Supporting Reference Compounds
19
E-value
1214.14
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.196 Low confidence
Statistical Significance
0.7842
Supporting Reference Compounds
118
E-value
6105.33
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.176 Low confidence
Statistical Significance
0.7953
Supporting Reference Compounds
109
E-value
6191.35
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.186 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
2
E-value
12.7673
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.176 Low confidence
Statistical Significance
0.7363
Supporting Reference Compounds
98
E-value
5732.04
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.176 Low confidence
Statistical Significance
0.7003
Supporting Reference Compounds
38
E-value
5452.01
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0106
Supporting Reference Compounds
1
E-value
82.8316
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.154 Low confidence
Statistical Significance
0.129
Supporting Reference Compounds
1
E-value
1004.33
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.154 Low confidence
Statistical Significance
0.1085
Supporting Reference Compounds
1
E-value
844.586
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9753
Supporting Reference Compounds
425
E-value
7593.02
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.164 Low confidence
Statistical Significance
0.9382
Supporting Reference Compounds
182
E-value
7303.89
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9564
Supporting Reference Compounds
315
E-value
7445.58
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.162 Low confidence
Statistical Significance
0.9204
Supporting Reference Compounds
136
E-value
7165.55
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.149 Low confidence
Statistical Significance
0.0367
Supporting Reference Compounds
1
E-value
286.096
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.149 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.162 Low confidence
Statistical Significance
0.9604
Supporting Reference Compounds
201
E-value
7476.33
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.152 Low confidence
Statistical Significance
0.9657
Supporting Reference Compounds
407
E-value
7517.82
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9812
Supporting Reference Compounds
266
E-value
7638.49
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available