ContaminantDB: Hexamethyldisiloxane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:00:09 UTC

Update Date

2016-11-09 01:13:57 UTC

Accession Number

CHEM009203

Identification

Common Name

Hexamethyldisiloxane

Class

Small Molecule

Description

An organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((CH3)3SI)2O	ChEBI
Bis(trimethylsilyl)ether	ChEBI
Bis(trimethylsilyl)oxide	ChEBI
HMDSO	ChEBI
Oxybis(trimethylsilane)	ChEBI
1-Methoxy-1,1,2,2,2-pentamethyldisilane	HMDB
Dimethicone (NF)	HMDB
Dimethicone, ban	HMDB
Dimethyl(trimethylsilyl)methoxysilane	HMDB
Dimethylpolysiloxane	HMDB
Dimeticone	HMDB
Poly(dimethyl siloxane)	HMDB
Sentry dimethicone	HMDB

Chemical Formula

C₆H₁₈OSi₂

Average Molecular Mass

162.378 g/mol

Monoisotopic Mass

162.090 g/mol

CAS Registry Number

107-46-0

IUPAC Name

trimethyl[(trimethylsilyl)oxy]silane

Traditional Name

hexamethyldisiloxane

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 Key

UQEAIHBTYFGYIE-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).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Disiloxanes

Alternative Parents

Substituents

Disiloxane
Trialkylheterosilane
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosiloxane (CHEBI:78002 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.89	ALOGPS
logP	3.03	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.03 m³·mol⁻¹	ChemAxon
Polarizability	17.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-4900000000-2a77aec5b226eab8930d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-3900000000-6ab2723d315964c5ef48	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-4900000000-2a77aec5b226eab8930d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-3900000000-6ab2723d315964c5ef48	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-9600000000-786e12495f4bdb3afda9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-349925ed6bafe3a92dc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-da60e44d550a0902374f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-9300000000-035256b575dd315a6944	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-42aaea2c5dbc61d8b4cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-9700000000-d7766d59d24ae7dc116b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9200000000-28d389097af18d73a78e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9300000000-84d58255d37db74f73a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-466ad6adcfb3529838c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-b48eb142427c51dd1ee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-230e1382d18d3722ba54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-21f5b8fc04e22b6a45c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-2c51378accefbb6e4000	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-3900000000-dc51d76b78f3833efe4d	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum