Record Information
Version1.0
Creation Date2016-05-19 04:18:03 UTC
Update Date2016-11-09 01:14:51 UTC
Accession NumberCHEM013766
Identification
Common NameCyclosiloxanes, Me vinyl
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H18O3Si3
Average Molecular Mass258.495 g/mol
Monoisotopic Mass258.056 g/mol
CAS Registry Number68082-23-5
IUPAC Name2,4,6-triethenyl-2,4,6-trimethyl-1,3,5,2,4,6-trioxatrisilinane
Traditional Name2,4,6-triethenyl-2,4,6-trimethyl-1,3,5,2,4,6-trioxatrisilinane
SMILESC[Si]1(O[Si](C)(O[Si](C)(O1)C=C)C=C)C=C
InChI IdentifierInChI=1S/C9H18O3Si3/c1-7-13(4)10-14(5,8-2)12-15(6,9-3)11-13/h7-9H,1-3H2,4-6H3
InChI KeyBVTLTBONLZSBJC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organoheterosilanes. These are organosilicon compounds where the tetravalent silicon atom is linked to one or more heteroatoms.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentOrganoheterosilanes
Alternative Parents
Substituents
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.042 g/LALOGPS
logP3.61ALOGPS
logP2.99ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.33 m³·mol⁻¹ChemAxon
Polarizability24.6 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-dcf326695370d9f4b274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pwi-9580000000-cafed29986350d89be61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00rf-9340000000-3db1d7659bdd162dc5b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-067i-0090000000-ce8197a2bee0623b2987Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9220000000-f1eaa00de8ef54548a3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9420000000-e2fef3f53c798b57e0d0Spectrum
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 ID77507
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available