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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:16:11 UTC
Update Date2023-02-21 17:23:22 UTC
HMDB IDHMDB0033532
Secondary Accession Numbers
  • HMDB33532
Metabolite Identification
Common NameDimethicone
DescriptionDimethicone, also known as ((CH3)3Si)2O or HMDSO, belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl). Dimethicone is found, on average, in the highest concentration within a few different foods, such as carobs, lettuces, and common salsifies. Dimethicone has also been detected, but not quantified, in several different foods, such as black walnuts, sweet bay, asparagus, ceylon cinnamons, and hyssops. This could make dimethicone a potential biomarker for the consumption of these foods. An organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen.
Structure
Data?1677000202
Synonyms
ValueSource
((CH3)3SI)2OChEBI
Bis(trimethylsilyl)etherChEBI
Bis(trimethylsilyl)oxideChEBI
HMDSOChEBI
Oxybis(trimethylsilane)ChEBI
1-Methoxy-1,1,2,2,2-pentamethyldisilaneHMDB
Dimethicone (NF)HMDB
Dimethicone, banHMDB
Dimethyl(trimethylsilyl)methoxysilaneHMDB
DimethylpolysiloxaneHMDB
DimeticoneHMDB
Poly(dimethyl siloxane)HMDB
Sentry dimethiconeHMDB
Chemical FormulaC6H18OSi2
Average Molecular Weight162.3775
Monoisotopic Molecular Weight162.089618264
IUPAC Nametrimethyl[(trimethylsilyl)oxy]silane
Traditional Namehexamethyldisiloxane
CAS Registry Number9006-65-9
SMILES
C[Si](C)(C)O[Si](C)(C)C
InChI Identifier
InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
InChI KeyUQEAIHBTYFGYIE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganosilicon compounds
Direct ParentDisiloxanes
Alternative Parents
Substituents
  • Disiloxane
  • Trialkylheterosilane
  • Organoheterosilane
  • Organic metalloid salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.93 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP2.89ALOGPS
logP3.03ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.03 m³·mol⁻¹ChemAxon
Polarizability17.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+114.532859911
AllCCS[M+H-H2O]+111.832859911
AllCCS[M+NH4]+117.132859911
AllCCS[M+Na]+117.832859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethiconeC[Si](C)(C)O[Si](C)(C)C1060.4Standard polar33892256
DimethiconeC[Si](C)(C)O[Si](C)(C)C760.9Standard non polar33892256
DimethiconeC[Si](C)(C)O[Si](C)(C)C741.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dimethicone EI-B (Non-derivatized)splash10-0002-4900000000-2a77aec5b226eab8930d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethicone EI-B (Non-derivatized)splash10-0002-3900000000-6ab2723d315964c5ef482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethicone EI-B (Non-derivatized)splash10-0002-4900000000-2a77aec5b226eab8930d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethicone EI-B (Non-derivatized)splash10-0002-3900000000-6ab2723d315964c5ef482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethicone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dj-9600000000-786e12495f4bdb3afda92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethicone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-3900000000-dc51d76b78f3833efe4d2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 10V, Positive-QTOFsplash10-03di-1900000000-349925ed6bafe3a92dc02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 20V, Positive-QTOFsplash10-03di-6900000000-da60e44d550a0902374f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 40V, Positive-QTOFsplash10-01vo-9300000000-035256b575dd315a69442016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 10V, Negative-QTOFsplash10-03di-1900000000-42aaea2c5dbc61d8b4cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 20V, Negative-QTOFsplash10-03dr-9700000000-d7766d59d24ae7dc116b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 40V, Negative-QTOFsplash10-00dr-9200000000-28d389097af18d73a78e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 10V, Positive-QTOFsplash10-00di-9300000000-84d58255d37db74f73a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 20V, Positive-QTOFsplash10-006x-9000000000-466ad6adcfb3529838c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 40V, Positive-QTOFsplash10-0a4i-9000000000-b48eb142427c51dd1ee72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 10V, Negative-QTOFsplash10-03di-4900000000-230e1382d18d3722ba542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 20V, Negative-QTOFsplash10-00di-9200000000-21f5b8fc04e22b6a45c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethicone 40V, Negative-QTOFsplash10-00di-9000000000-2c51378accefbb6e40002021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB011592
KNApSAcK IDNot Available
Chemspider ID23150
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexamethyldisiloxane
METLIN IDNot Available
PubChem Compound24764
PDB IDNot Available
ChEBI ID78002
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249991
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .