2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester (CED0009097)

Record Information
Version1.0
Creation Date2016-05-19 03:35:19 UTC
Update Date2026-08-18 03:04:30 UTC
Accession NumberCHEM011245
Identification
Common Name2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester
ClassSmall Molecule
Description
2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester (C10H20O5Si) is a chemical compound with an average molecular weight of 248.35 g/mol. 2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. In industrial applications, this substance serves several roles, acting as a film former, binder, hardener, and chemical reaction regulator. It is further utilized as a viscosity modifier, dispersing agent, and adhesion/cohesion promoter, as well as a non-aqueous wetting agent. The compound has been identified in 38 recorded sources. Within electrical and electronic equipment, it is found in amplifiers, antennas, coils, adjustable resistors, auxiliary devices, and 21 additional components. In the building and construction sector, it is associated with fencing, floors, stairs and ramps, and sunshades awnings or outside screens. It is also present in household cleaning and consumer products, including soap detergents, bleaching agents, ash trays, cigar cigarettes, and tobacco smoke filters. Environmental and supply sources include drinking water and indoor air, dust, and atmospheric transport. Recorded exposure routes for the compound include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-Methacryloyloxypropyl-trimethoxysilaneMeSH
gamma-MethacryloxypropyltrimethoxysilaneMeSH
Kerr ceramic primerMeSH
Silicoup silane coupling agentsMeSH
SilisealMeSH
MethacryloxypropyltrimethoxysilaneMeSH
gamma-MPTSMeSH
MAOPTMSMeSH
gamma-MAPSMeSH
Silicoup adhesion primerMeSH
SilanitMeSH
3-(Trimethoxysilyl)propyl 2-methylprop-2-enoic acidGenerator
Chemical FormulaC10H20O5Si
Average Molecular Mass248.350 g/mol
Monoisotopic Mass248.108 g/mol
CAS Registry Number2530-85-0
IUPAC Name3-(trimethoxysilyl)propyl 2-methylprop-2-enoate
Traditional Name3-(trimethoxysilyl)propyl 2-methylprop-2-enoate
SMILESCO[Si](CCCOC(=O)C(C)=C)(OC)OC
InChI IdentifierInChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3
InChI KeyXDLMVUHYZWKMMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentTrialkoxysilanes
Alternative Parents
Substituents
  • Trialkoxysilane
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Silyl ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterosilane
  • Organic metalloid salt
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.97ALOGPS
logP2.07ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.9 m³·mol⁻¹ChemAxon
Polarizability25.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1390000000-bedfa7110462f36c0c46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03ed-5940000000-f1e82a0aaf3442571f67Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-8900000000-0c1fb730760390965e49Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xs-4890000000-b6975eb0dccf46c66ea6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9430000000-384f5f679433be7f632cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9300000000-944bb38de1e5ea1e5439Not AvailableView Spectrum
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
2265.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
532SelectorsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureEquilibrative nucleoside transporter 2O54699Rattus norvegicusPredicted (SEA)103.929
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)3427.93
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)2546.99
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)2892.49
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)5081.45
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)8.79696
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)4787.03
Click to view 3D structureMelatonin receptor type 1BP51050Gallus gallusPredicted (SEA)504.307
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7638.88
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)5332.75
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7561.96
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7602.6
Click to view 3D structureHistidine decarboxylaseP16453Rattus norvegicusPredicted (SEA)180.61
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)33.7087
Melatonin receptor type 1A structureClick to view 3D structureMelatonin receptor type 1AP48039HumansPredicted (SEA)2428.58
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)6645.68
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)6435.09
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6092.79
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)7393.65
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7586.64
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)78.7834
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7437.17
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7559.16
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)4277.66
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)7435.07
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID17318
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References