3-(triethoxysilyl)propyl prop-2-enoate (CED0163012)

Record Information

Version

1.0

Creation Date

2016-06-03 12:27:20 UTC

Update Date

2026-08-18 20:58:58 UTC

Accession Number

CHEM044656

Identification

Common Name

3-(triethoxysilyl)propyl prop-2-enoate

Class

Small Molecule

Description

3-(triethoxysilyl)propyl prop-2-enoate (C12H24O5Si) is a chemical compound with an average molecular weight of 276.40 g/mol. 3-(triethoxysilyl)propyl prop-2-enoate belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This compound has been identified in or released from six recorded sources. These sources include drinking water and water supply systems, specifically drinking water. In the building and construction sector, it is associated with fencing. Additionally, it is found in electrical and electronic equipment, including magnets, emergency protective devices, electric hearing aids, and coils. Regarding human or environmental interaction, the recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triethoxysilylpropyl acrylic acid	Generator

Chemical Formula

C₁₂H₂₄O₅Si

Average Molecular Mass

276.404 g/mol

Monoisotopic Mass

276.139 g/mol

CAS Registry Number

20208-39-3

IUPAC Name

3-(triethoxysilyl)propyl prop-2-enoate

Traditional Name

3-(triethoxysilyl)propyl prop-2-enoate

SMILES

CCO[Si](CCCOC(=O)C=C)(OCC)OCC

InChI Identifier

InChI=1S/C12H24O5Si/c1-5-12(13)14-10-9-11-18(15-6-2,16-7-3)17-8-4/h5H,1,6-11H2,2-4H3

InChI Key

XDQWJFXZTAWJST-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
Acrylic acid ester
Acrylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Silyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterosilane
Organic metalloid salt
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic salt
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	0.12 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	65.79 m³·mol⁻¹	ChemAxon
Polarizability	29.86 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	splash10-056r-3190000000-eda91c60e2a7a7729b13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-9680000000-dc497ad90a4de9d60d35	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-8920000000-d1708af1110ae742d948	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0hk9-6890000000-6208abb76509d87df42a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-9320000000-9fc6391fffb7a57a60ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-9100000000-ca72834072dd843b3951	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
2545.0	Log mg/kg	[1400:4500]	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
496	Fencing	Building & Construction	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	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	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	7.55137
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	17.5939
Click to view 3D structure	Cell division protein FtsZ	P9WN95	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	92.0178
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	49.2786
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6167.37
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5665.71
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4984.61
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4229.31
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3425.29
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5518.81
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	2856.21
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	6319.64
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	515.362
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	5827.71
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	5871.15
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	2586.07
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	180.688
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	986.739
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	571.569
Click to view 3D structure	Histamine H3 receptor	Q9JI35	Cavia porcellus	Predicted (SEA)	2172.23
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5629.9
Click to view 3D structure	Histamine H2 receptor	P47747	Cavia porcellus	Predicted (SEA)	1620.12
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	3908.81
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	541.519
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	4151.08