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Molecule
Phosphonic Acid, (Ethoxyacetyl)-, Diethyl Ester
CAS: 30492-56-9 · C8H17O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30492-56-9
- Molecular Formula
- C8H17O5P
- Molecular Mass
- 224.19 g/mol
Identifiers
CAS Registry Number
30492-56-9
SMILES
CCOCC(=O)P(=O)(OCC)OCC
InChI Key
CNRJHNUKTBRUGP-UHFFFAOYSA-N
InChI
InChI=1S/C8H17O5P/c1-4-11-7-8(9)14(10,12-5-2)13-6-3/h4-7H2,1-3H3
Names and Synonyms
- Phosphonic Acid, (Ethoxyacetyl)-, Diethyl Ester Synonym
- Phosphonic acid, (ethoxyacetyl)-, diethyl ester Synonym
- Diethyl (ethoxyacetyl)phosphonate Synonym
- 1-Diethoxyphosphoryl-2-ethoxyethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.19 g/mol | CAS Common Chemistry |
| 224.19299999999996 g/mol | RDKit | |
| 224.193 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 |
| 61.83 Ų | RDKit | |
| LogP | 1.8155999999999999 | RDKit |
| 1.8156 | RDKit | |
| Molar Refractivity | 52.358500000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 224.081360274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 224.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17O5P.
