(3-chloropropyl)dimethoxymethylsilane (CED0168180)

Record Information

Version

1.0

Creation Date

2016-06-03 13:16:37 UTC

Update Date

2026-08-23 07:35:56 UTC

Accession Number

CHEM045435

Identification

Common Name

(3-chloropropyl)dimethoxymethylsilane

Class

Small Molecule

Description

(3-chloropropyl)dimethoxymethylsilane belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This compound has the chemical formula C6H15ClO2Si and an average molecular weight of 182.72 g/mol. It is classified within the superclass of organometallic compounds. In industrial applications, (3-chloropropyl)dimethoxymethylsilane is utilized as a hardener and as an adhesion/cohesion promoter. The substance has been identified in eight recorded sources, including drinking water and water supply systems. It is also associated with building and construction materials, specifically ladders, and electrical and electronic equipment. Within the electronics category, it is found in antennas, magnets, power cables, discharge lamps, and gas filled discharge tubes with solid cathodes. Regarding human exposure, the recorded route is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₅ClO₂Si

Average Molecular Mass

182.720 g/mol

Monoisotopic Mass

182.053 g/mol

CAS Registry Number

18171-19-2

IUPAC Name

(3-chloropropyl)dimethoxymethylsilane

Traditional Name

(3-chloropropyl)dimethoxymethylsilane

SMILES

CO[Si](C)(CCCCl)OC

InChI Identifier

InChI=1S/C6H15ClO2Si/c1-8-10(3,9-2)6-4-5-7/h4-6H2,1-3H3

InChI Key

KNTKCYKJRSMRMZ-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
Silyl ether
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
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	1.36 g/L	ALOGPS
logP	2.44	ALOGPS
logP	1.12	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.11 m³·mol⁻¹	ChemAxon
Polarizability	18.37 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	splash10-001i-0900000000-13caa5d7c9b286ce6fbc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-8900000000-393f4679054454ac92bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014s-6900000000-921febb30c9fd8e93278	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1900000000-c124a83dade20a647e58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05cs-6900000000-f67615f136c40c11360a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00vi-9700000000-42d823a49a0b2907e511	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
266.0	Log mg/kg	[150:470]	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
498	Ladders	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	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	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7723.97
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7745.84
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	6583.4
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	7721.32
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	7250.25
Click to view 3D structure	Putative agmatine deiminase	Q8DW17	Streptococcus mutans serotype c (strain ATCC 700610 / UA159)	Predicted (SEA)	39.0803
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7762.11
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7735.64
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7759.85
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	7732.3
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7771.22
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	7717.04
Click to view 3D structure	Serine/threonine-protein phosphatase 5	P53042	Rattus norvegicus	Predicted (SEA)	1522.03
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	7336.74
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	7762.66
Click to view 3D structure	Histidine decarboxylase	P16453	Rattus norvegicus	Predicted (SEA)	1762.43
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	7744.44
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	7745.37
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	7755.65
Click to view 3D structure	RAC-beta serine/threonine-protein kinase	P31751	Humans	Predicted (SEA)	7729.1
Click to view 3D structure	Serine/threonine-protein kinase PAK 1	Q13153	Humans	Predicted (SEA)	7721.4
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	7739.54
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	7741.02
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	7734.16
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	7727.7