1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane-1,11-diol (CHEM043692)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:10:22 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043692
Identification
Common Name1,1,3,3,5,5,7,7,9,9,11,11-Dodecamethylhexasiloxane-1,11-diol
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H38O7Si6
Average Molecular Mass462.939 g/mol
Monoisotopic Mass462.123 g/mol
CAS Registry Number4029-00-9
IUPAC Name2,4,4,6,6,8,8,10,10,12-decamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane-2,12-diol
Traditional Name2,4,4,6,6,8,8,10,10,12-decamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane-2,12-diol
SMILESC[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O
InChI IdentifierInChI=1S/C12H38O7Si6/c1-20(2,13)15-22(5,6)17-24(9,10)19-25(11,12)18-23(7,8)16-21(3,4)14/h13-14H,1-12H3
InChI KeyACOILBOPXXVUQP-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 Solubility0.034 g/LALOGPS
logP3.83ALOGPS
logP-0.19ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.61 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.23 m³·mol⁻¹ChemAxon
Polarizability44.01 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0001900000-ff0b5c3aec42493560a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-8982100000-51f79ed1b6ad400352eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9532000000-5b50bdb25314b4bceba9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-0000900000-1654f1a069762905594eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-6894000000-a45ae2205655a04cd6a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9331000000-4b32f5d7fe9c6ecce50fSpectrum
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 ID15635648
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available