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Ethyl 2-(Dimethoxyphosphinyl)Acetate
CAS: 311-46-6 | C6H13O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
311-46-6
Molecular Formula:
C6H13O5P
Molecular Mass:
196.14 g/mol
Names and Synonyms:
Ethyl 2-(Dimethoxyphosphinyl)Acetate
Acetic acid, 2-(dimethoxyphosphinyl)-, ethyl ester
Acetic acid, phosphono-, 1-ethyl dimethyl ester
Acetic acid, (dimethoxyphosphinyl)-, ethyl ester
Ethyl 2-(dimethoxyphosphinyl)acetate
Ethyl O,O-dimethylphosphonoacetate
Ethyl dimethoxyphosphonoacetate
Ethyl (dimethoxyphosphinyl)acetate
Ethyl (dimethylphosphono)acetate
Ethyl 2-(dimethoxyphosphoryl)acetate
Identifiers:
SMILES:
CCOC(=O)CP(=O)(OC)OC
InChI:
InChI=1S/C6H13O5P/c1-4-11-6(7)5-12(8,9-2)10-3/h4-5H2,1-3H3
Key Properties
Boiling Point
134.5-135.0 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.21 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 | 196.14 g/mol | CAS Common Chemistry |
| 196.13899999999998 g/mol | RDKit | |
| 196.050060146 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2053 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 134.5-135.0 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13O5P/c1-4-11-6(7)5-12(8,9-2)10-3/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUNISAHOCCASGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(dimethoxyphosphinyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 1.0354 | RDKit |
| Molar Refractivity | 43.12450000000002 | RDKit |
