2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester, reaction products with wollastonite (Ca(SiO3)) (CHEM008952)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:55:38 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM008952
Identification
Common Name2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester, reaction products with wollastonite (Ca(SiO3))
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Calcium 3-(trimethoxysilyl)propyl 2-methylprop-2-enoic acid oxosilanebis(olic acid)Generator
Chemical FormulaC10H20CaO8Si2
Average Molecular Mass364.510 g/mol
Monoisotopic Mass364.032 g/mol
CAS Registry Number100402-82-2
IUPAC Namecalcium 3-(trimethoxysilyl)propyl 2-methylprop-2-enoate oxosilanebis(olate)
Traditional Namecalcium 3-(trimethoxysilyl)propyl 2-methylprop-2-enoate oxosilanebis(olate)
SMILES[Ca++].[O-][Si]([O-])=O.CO[Si](CCCOC(=O)C(C)=C)(OC)OC
InChI IdentifierInChI=1S/C10H20O5Si.Ca.O3Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5;;1-4(2)3/h1,6-8H2,2-5H3;;/q;+2;-2
InChI KeyYYXYLVZYJTVCBO-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Organic silicate
  • Silyl ether
  • Carboxylic acid ester
  • Organic calcium salt
  • Organoheterosilane
  • Organic metalloid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • 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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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 ID71301051
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available