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Phosphonic Acid, (Ethoxyacetyl)-, Diethyl Ester
CAS: 30492-56-9 | C8H17O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30492-56-9
Molecular Formula:
C8H17O5P
Molecular Mass:
224.19 g/mol
Names and Synonyms:
Phosphonic Acid, (Ethoxyacetyl)-, Diethyl Ester
Phosphonic acid, (ethoxyacetyl)-, diethyl ester
Diethyl (ethoxyacetyl)phosphonate
1-Diethoxyphosphoryl-2-ethoxyethanone
Identifiers:
SMILES:
CCOCC(=O)P(=O)(OCC)OCC
InChI:
InChI=1S/C8H17O5P/c1-4-11-7-8(9)14(10,12-5-2)13-6-3/h4-7H2,1-3H3
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 | 224.19 g/mol | CAS Common Chemistry |
| 224.19299999999996 g/mol | RDKit | |
| 224.081360274 g/mol | RDKit | |
| Canonical SMILES | O=C(COCC)P(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17O5P/c1-4-11-7-8(9)14(10,12-5-2)13-6-3/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNRJHNUKTBRUGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, (ethoxyacetyl)-, diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| LogP | 1.8155999999999999 | RDKit |
| Molar Refractivity | 52.358500000000035 | RDKit |
