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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 Weight:
126.04799999999997 g/mol
Names and Synonyms:
Dimethyl Phosphate
Phosphoric acid, dimethyl ester
Methyl phosphate ((CH3O)2(HO)PO)
Dimethyl phosphate
Dimethyl hydrogen phosphate
O,O-Dimethyl phosphate
O,O-Dimethyl hydrogen phosphate
DMP
NSC 2676
Identifiers:
SMILES:
COP(=O)(O)OC
InChI:
InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.05 g/mol | Legacy Database |
| density | 1.33 g/cm³ | Legacy Database |
| cas-boiling-point | 113 °C @ Press: 0.023 Torr None | Legacy Database |
| cas-canonical-smile | O=P(O)(OC)OC None | Legacy Database |
| cas-density | 1.3337 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=KKUKTXOBAWVSHC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dimethyl phosphate None | Legacy Database |
| LogP | 0.37959999999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.04799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.008195334 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.843299999999992 | RDKit |
