Propanenitrile, 3-(triethoxysilyl)- (CED0049464)

Record Information

Version

1.0

Creation Date

2016-05-19 04:52:31 UTC

Update Date

2026-08-25 15:36:21 UTC

Accession Number

CHEM015501

Identification

Common Name

Propanenitrile, 3-(triethoxysilyl)-

Class

Small Molecule

Description

Propanenitrile, 3-(triethoxysilyl)- is an organic compound with the chemical formula C9H19NO3Si and an average molecular weight of 217.34 g/mol. Propanenitrile, 3-(triethoxysilyl)- belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This substance has been identified in or released from seven recorded sources. Within the category of electrical and electronic equipment, it is associated with power cables, fixed capacitors and their manufacture, hybrid capacitors, and antennas. It is also found in food contact materials used in food, food processing and cookware, as well as in ash trays among household cleaning and consumer products. Additionally, it has been detected in drinking water and water supply systems. Recorded exposure routes for this compound include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Triethoxysilyl)propionitrile	MeSH
(2-Cyanoethyl)triethoxysilane	MeSH

Chemical Formula

C₉H₁₉NO₃Si

Average Molecular Mass

217.340 g/mol

Monoisotopic Mass

217.113 g/mol

CAS Registry Number

919-31-3

IUPAC Name

3-(triethoxysilyl)propanenitrile

Traditional Name

3-(triethoxysilyl)propanenitrile

SMILES

CCO[Si](CCC#N)(OCC)OCC

InChI Identifier

InChI=1S/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3

InChI Key

GBQYMXVQHATSCC-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
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen 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	3.32 g/L	ALOGPS
logP	2.79	ALOGPS
logP	1.19	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	50.6 m³·mol⁻¹	ChemAxon
Polarizability	23.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1490000000-efa781f40bd1dccc6b1e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03ml-3910000000-c1ecd73f70af9311c494	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-6900000000-e8a487500f630e2ea9b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0300-1920000000-e03bb910beb7b6ba31cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gdi-4910000000-a8a126e258120f7c1173	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-9400000000-4ee5c88c311a901e86ab	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
3086.0	Log mg/kg	[1700:5500]	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
494	Food contact materials	Food, food processing & cookware	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
554	Ash Trays	Household cleaning & consumer products	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	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	7466.52
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	7437.95
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	7555.89
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	7644.56
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	7525.61
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	6420.23
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	6120.04
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	7582.9
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	7581.35
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	7508.71
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	7537.6
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7643.16
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	7587.11
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	7585.16
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	7583.68
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	7564.92
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	7547.56
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	7552.15
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	7604.78
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	7596.45
Click to view 3D structure	Insulin receptor	P06213	Humans	Predicted (SEA)	7600.11
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	7574.03
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	7566.56
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	7622.14
Click to view 3D structure	Serine/threonine-protein kinase D2	Q9BZL6	Humans	Predicted (SEA)	7496.65