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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:36:16 UTC
Update Date2021-09-24 00:36:16 UTC
HMDB IDHMDB0303263
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylpolysilicone
Description1,1,1,3,5,5,5-Heptamethyltrisiloxane belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom. Based on a literature review very few articles have been published on 1,1,1,3,5,5,5-Heptamethyltrisiloxane.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H21O2Si3
Average Molecular Weight221.498
Monoisotopic Molecular Weight221.084934521
IUPAC Name2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
Traditional Name2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl
CAS Registry NumberNot Available
SMILES
C[Si](O[Si](C)(C)C)O[Si](C)(C)C
InChI Identifier
InChI=1S/C7H21O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h1-7H3
InChI KeySWGZAKPJNWCPRY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentTrialkylheterosilanes
Alternative Parents
Substituents
  • Trialkylheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+128.58732859911
AllCCS[M+H-H2O]+126.39332859911
AllCCS[M+Na]+131.18732859911
AllCCS[M+NH4]+130.60932859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-131.26132859911
AllCCS[M+HCOO]-132.83332859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009858
KNApSAcK IDNot Available
Chemspider ID4885874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6327366
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available