Silane, trimethoxy(2-methylpropyl)- (CED0041558)

Record Information

Version

1.0

Creation Date

2016-05-19 03:27:05 UTC

Update Date

2026-08-23 23:00:17 UTC

Accession Number

CHEM010720

Identification

Common Name

Silane, trimethoxy(2-methylpropyl)-

Class

Small Molecule

Description

Silane, trimethoxy(2-methylpropyl)- is a chemical compound with the formula C7H18O3Si and an average molecular weight of 178.30 g/mol. Silane, trimethoxy(2-methylpropyl)- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. In industrial applications, this substance is utilized as a dispersing agent. It has been identified in nine recorded sources, including household cleaning and consumer products such as ash trays, as well as drinking water and water supply. It is also found in building and construction materials, specifically tents, canopies, and ceilings. Additionally, it is associated with electrical and electronic equipment, including power cables, discharge lamps, antennas, thin magnetic films, and cores yokes or armatures. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trimethoxy(2-methylpropyl)silane	MeSH
BTMOS CPD	MeSH

Chemical Formula

C₇H₁₈O₃Si

Average Molecular Mass

178.303 g/mol

Monoisotopic Mass

178.103 g/mol

CAS Registry Number

18395-30-7

IUPAC Name

trimethoxy(2-methylpropyl)silane

Traditional Name

trimethoxy(2-methylpropyl)silane

SMILES

CO[Si](CC(C)C)(OC)OC

InChI Identifier

InChI=1S/C7H18O3Si/c1-7(2)6-11(8-3,9-4)10-5/h7H,6H2,1-5H3

InChI Key

XYJRNCYWTVGEEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Silyl ether
Organoheterosilane
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	4.61 g/L	ALOGPS
logP	2.29	ALOGPS
logP	1.82	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.33 m³·mol⁻¹	ChemAxon
Polarizability	18.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-31bc12ec9e5f9a11aca9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016s-3900000000-546e2e57236c98d46931	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9200000000-b456d9756d705866f5b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ba-0900000000-2f5baa80f396cea8073c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-1900000000-c2ccd164fa10660ffa80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9400000000-a098b07f57632e118a12	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3356.0	Log mg/kg	[1900:6000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
495	Ceilings	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
554	Ash Trays	Household cleaning & consumer products	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	2.02408
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	1555.89
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	2277.48
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	230.667
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	6160.44
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	6951.7
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7616.15
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	5569.33
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	667.479
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	3621.31
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	7588.9
Click to view 3D structure	Trace amine-associated receptor 1	Q8HZ64	Macaca mulatta	Predicted (SEA)	696.283
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	1159.95
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	7730.12
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7469.48
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7738.13
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7731.44
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	3050.44
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7743.9
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7753.7
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7663.24
Click to view 3D structure	cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	Humans	Predicted (SEA)	7631.48
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7772.15
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	7720.39
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7724.43