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Triethyl 2-Phosphonopropionate
CAS: 3699-66-9 | C9H19O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3699-66-9
Molecular Formula:
C9H19O5P
Molecular Mass:
238.22 g/mol
Names and Synonyms:
Triethyl 2-Phosphonopropionate
Propanoic acid, 2-(diethoxyphosphinyl)-, ethyl ester
Propionic acid, 2-phosphono-, triethyl ester
α-Diethylphosphonopropionic acid ethyl ester
Ethyl α-diethylphosphonopropionate
Ethyl 2-(diethylphosphono)propionate
Triethyl α-phosphonopropionate
Triethyl 2-phosphonopropionate
Ethyl 2-(diethoxyphosphinyl)propanoate
2-Phosphonopropanoic acid triethyl ester
2-Phosphonopropionic acid triethyl ester
Triethyl 2-phosphonopropanoate
2-(Diethoxyphosphoryl)propionic acid ethyl ester
2-(Diethoxyphosphinyl)propanoic acid ethyl ester
Ethyl 2-(diethoxyphosphoryl)propanoate
Ethyl 2-(diethoxyphosphoryl)propionate
Ethyl 2(diethyoxyphosphoryl)propanoate
Identifiers:
SMILES:
CCOC(=O)C(C)P(=O)(OCC)OCC
InChI:
InChI=1S/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3
Key Properties
Boiling Point
130.5-132.5 °C @ Press: 10.5 Torr
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.22 g/mol | CAS Common Chemistry |
| 238.21999999999994 g/mol | RDKit | |
| 238.097010338 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.093 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130.5-132.5 °C @ Press: 10.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C)P(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVSRWCMAJISCTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triethyl 2-phosphonopropionate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 2.2041000000000004 | RDKit |
| Molar Refractivity | 56.95350000000005 | RDKit |
