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Molecule
Dimethyl Phosphate
CAS: 813-78-5 · C2H7O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 813-78-5
- Molecular Formula
- C2H7O4P
- Molecular Mass
- 126.05 g/mol
Identifiers
CAS Registry Number
813-78-5
SMILES
COP(=O)(O)OC
InChI Key
KKUKTXOBAWVSHC-UHFFFAOYSA-N
InChI
InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
Names and Synonyms
- Dimethyl Phosphate Synonym
- Phosphoric acid, dimethyl ester Synonym
- Methyl phosphate ((CH3O)2(HO)PO) Synonym
- Dimethyl phosphate Synonym
- Dimethyl hydrogen phosphate Synonym
- O,O-Dimethyl phosphate Synonym
- O,O-Dimethyl hydrogen phosphate Synonym
- DMP Synonym
- NSC 2676 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.05 g/mol | CAS Common Chemistry |
| 126.04799999999997 g/mol | RDKit | |
| 126.048 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3337 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=KKUKTXOBAWVSHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 0.37959999999999994 | RDKit |
| 0.3796 | RDKit | |
| Molar Refractivity | 23.843299999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 126.008195334 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.023 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 126.05 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
