ContaminantDB: Tetramethyl orthosilicate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:05:46 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017248

Identification

Common Name

Tetramethyl orthosilicate

Class

Small Molecule

Description

Tetramethyl orthosilicate is the chemical compound with the formula Si(OCH3)4. This molecule consists of four methoxy groups bonded to a silicon atom. The basic properties are similar to the more popular tetraethyl orthosilicate, which is usually preferred because the product of hydrolysis, ethanol, is less toxic than methanol. Tetramethyl orthosilicate hydrolyzes to SiO2: Si(OCH3)4 + 2 H2O → SiO2 + 4 CH3OHIn organic synthesis, Si(OCH3)4 has been used to convert ketones and aldehydes to the corresponding ketals and acetals, respectively.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Silicic acid tetramethyl ester	MeSH
Tetramethoxysilane	MeSH
Tetramethyl silicic acid	Generator

Chemical Formula

C₄H₁₂O₄Si

Average Molecular Mass

152.221 g/mol

Monoisotopic Mass

152.050 g/mol

CAS Registry Number

681-84-5

IUPAC Name

tetramethyl silicate

Traditional Name

tetramethyl orthosilicate

SMILES

CO[Si](OC)(OC)OC

InChI Identifier

InChI=1S/C4H12O4Si/c1-5-9(6-2,7-3)8-4/h1-4H3

InChI Key

LFQCEHFDDXELDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkoxysilanes. These are organosilicon compounds with the general formula RO[Si](OR')(R'')(R''') (R,R' = organyl; R'',R''' = any atom).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Alkoxysilanes

Alternative Parents

Substituents

Alkoxysilane
Organic silicate
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	60.3 g/L	ALOGPS
logP	0.87	ALOGPS
logP	0.31	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	28.19 m³·mol⁻¹	ChemAxon
Polarizability	14.2 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-4d9b5280f809d64cda3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-4025d6f22a1bd394a52d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zn9-2900000000-d2b0f553722357ab04d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-85030f1ac345ca8747bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-0bfbd410b5a459a83a74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-8900000000-3cbf642d52664d3286e2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Tetramethyl orthosilicate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

12682

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tetramethyl orthosilicate (CHEM017248)

Structure for CHEM017248: Tetramethyl orthosilicate