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Phosphinecarboxylic Acid, 1,1-Diethoxy-, Ethyl Ester, 1-Oxide
CAS: 1474-78-8 | C7H15O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1474-78-8
Molecular Formula:
C7H15O5P
Molecular Mass:
210.17 g/mol
Names and Synonyms:
Phosphinecarboxylic Acid, 1,1-Diethoxy-, Ethyl Ester, 1-Oxide
Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide
Formic acid, phosphono-, triethyl ester
Phosphinecarboxylic acid, diethoxy-, ethyl ester, oxide
Diethyl (ethoxycarbonyl)phosphonate
Diethyl carbethoxyphosphonate
Triethyl carboxyphosphonate
Ethyl diethylphosphonoformate
Triethyl phosphonoformate
NSC 108684
Identifiers:
SMILES:
CCOC(=O)P(=O)(OCC)OCC
InChI:
InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3
Key Properties
Boiling Point
122.5-123.0 °C @ Press: 8 Torr
CAS Common Chemistry
Density
1.05 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 | 210.17 g/mol | CAS Common Chemistry |
| 210.16599999999997 g/mol | RDKit | |
| 210.06571021 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0450 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122.5-123.0 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)P(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOJFJZZMRDSOLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphinecarboxylic acid, 1,1-diethoxy-, ethyl ester, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 2.4090000000000007 | RDKit |
| Molar Refractivity | 47.880500000000026 | RDKit |
