2,4,4,6,6,8-hexamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane-2,8-diol (CHEM042756)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:09:51 UTC
Update Date2016-11-09 01:22:47 UTC
Accession NumberCHEM042756
Identification
Common Name2,4,4,6,6,8-hexamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane-2,8-diol
ClassSmall Molecule
DescriptionAn organosilanol that is the 1,7-dihydroxy derivative of octamethyltetrasiloxane.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,3,3,5,5,7,7-Octamethyltetrasiloxane-1,7-diolChEBI
1,7-DihydroxyoctamethyltetrasiloxaneChEBI
Chemical FormulaC8H26O5Si4
Average Molecular Mass314.631 g/mol
Monoisotopic Mass314.086 g/mol
CAS Registry Number70131-67-8
IUPAC Name2,4,4,6,6,8-hexamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane-2,8-diol
Traditional Name2,4,4,6,6,8-hexamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane-2,8-diol
SMILESC[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O
InChI IdentifierInChI=1S/C8H26O5Si4/c1-14(2,9)11-16(5,6)13-17(7,8)12-15(3,4)10/h9-10H,1-8H3
InChI KeyVERNMKKMBJGSQB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as siloxanes. These are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). The general structure of unbranched siloxanes is H3Si[OSiH2]nOSiH3. H3Si[OSiH2]nOSiH[OSiH2OSiH3]2 is an example of a branched siloxane. By extension hydrocarbyl derivatives are commonly included.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentSiloxanes
Alternative Parents
Substituents
  • Siloxane
  • Organoheterosilane
  • Organic metalloid salt
  • Silanol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
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 Solubility0.25 g/LALOGPS
logP2.6ALOGPS
logP-0.58ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.75 m³·mol⁻¹ChemAxon
Polarizability29.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-0089000000-a2e99f95b4a34336e1c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dm-8952000000-e6d987f64b08e6918466Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9210000000-e09926ea813ac8fd6f76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-8e40986ff3564627e1d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tg-9753000000-88c06ae277d1acad7804Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9421000000-b4e1a4258058ab17060cSpectrum
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 ID132282
PubChem Compound ID76504
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available