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Molecule
Diethyl Methylphosphonate
CAS: 683-08-9 · C5H13O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 683-08-9
- Molecular Formula
- C5H13O3P
- Molecular Mass
- 152.13 g/mol
Identifiers
CAS Registry Number
683-08-9
SMILES
CCOP(C)(=O)OCC
InChI Key
NYYLZXREFNYPKB-UHFFFAOYSA-N
InChI
InChI=1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3
Names and Synonyms
- Diethyl Methylphosphonate Common Name
- Phosphonic acid, P-methyl-, diethyl ester Synonym
- Phosphonic acid, methyl-, diethyl ester Synonym
- Diethyl methylphosphonate Synonym
- Diethyl methanephosphonate Synonym
- O,O-Diethyl methylphosphonate Synonym
- DEMP Synonym
- Diethoxymethylphosphine oxide Synonym
- Bis(diethoxyphosphinyl)methane Synonym
- 1-[Ethoxy(methyl)phosphoryl]oxyethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.13 g/mol | CAS Common Chemistry |
| 152.12999999999997 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0726 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13O3P/c1-4-7-9(3,6)8-5-2/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYYLZXREFNYPKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl methylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.8823 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 36.7825 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 152.060230906 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 152.13 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
