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Molecule
Diethyl P-[2-(Triethoxysilyl)Ethyl]Phosphonate
CAS: 757-44-8 · C12H29O6PSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 757-44-8
- Molecular Formula
- C12H29O6PSi
- Molecular Mass
- 328.42 g/mol
Identifiers
CAS Registry Number
757-44-8
SMILES
CCO[Si](CCP(=O)(OCC)OCC)(OCC)OCC
InChI Key
RGAHQVPQZZNNOV-UHFFFAOYSA-N
InChI
InChI=1S/C12H29O6PSi/c1-6-14-19(13,15-7-2)11-12-20(16-8-3,17-9-4)18-10-5/h6-12H2,1-5H3
Names and Synonyms
- Diethyl P-[2-(Triethoxysilyl)Ethyl]Phosphonate Common Name
- Phosphonic acid, P-[2-(triethoxysilyl)ethyl]-, diethyl ester Synonym
- Phosphonic acid, [2-(triethoxysilyl)ethyl]-, diethyl ester Synonym
- Diethyl P-[2-(triethoxysilyl)ethyl]phosphonate Synonym
- Diethyl [2-(triethoxysilyl)ethane]phosphonate Synonym
- Diethoxyphosphorylethyltriethoxysilane Synonym
- Diethyl [β-(triethoxysilyl)ethyl]phosphonate Synonym
- (2-Diethylphosphonatoethyl)triethoxylsilane Synonym
- Diethyl [2-(triethoxysilyl)ethyl]phosphonate Synonym
- 2-Diethoxyphosphorylethyl(triethoxy)silane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.42 g/mol | CAS Common Chemistry |
| 328.41800000000006 g/mol | RDKit | |
| 328.418 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.03125 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CC[Si](OCC)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H29O6PSi/c1-6-14-19(13,15-7-2)11-12-20(16-8-3,17-9-4)18-10-5/h6-12H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGAHQVPQZZNNOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[2-(triethoxysilyl)ethyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.22000000000001 Ų | RDKit |
| 63.22 Ų | RDKit | |
| LogP | 3.300900000000002 | RDKit |
| 3.3009 | RDKit | |
| Molar Refractivity | 81.16450000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 328.147101808 g/mol | RDKit |
| Boiling Point | 141 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 328.42 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
