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Tetraethyl Methylenediphosphonate
CAS: 1660-94-2 | C9H22O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1660-94-2
Molecular Formula:
C9H22O6P2
Molecular Mass:
288.22 g/mol
Names and Synonyms:
Tetraethyl Methylenediphosphonate
Phosphonic acid, P,P′-methylenebis-, P,P,P′,P′-tetraethyl ester
Phosphonic acid, methylenedi-, tetraethyl ester
Phosphonic acid, methylenebis-, tetraethyl ester
Methylenebis(diethoxyphosphine oxide)
Tetraethyl methylenediphosphonate
Methylenediphosphonic acid tetraethyl ester
Bis(diethylphosphono)methane
Tetraethyl methylenebisphosphonate
Methanediphosphonic acid tetraethyl ester
Methylenebis(diethyl phosphonate)
Methylenebis(phosphonic acid) tetraethyl ester
Tetraethyl methylidenebisphosphonate
NSC 133889
1-[Diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxyethane
Identifiers:
SMILES:
CCOP(=O)(CP(=O)(OCC)OCC)OCC
InChI:
InChI=1S/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3
Key Properties
Boiling Point
143 °C @ Press: 1.5 Torr
CAS Common Chemistry
Density
1.17 g/cm³
CAS Common Chemistry
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 | 288.22 g/mol | CAS Common Chemistry |
| 288.21700000000004 g/mol | RDKit | |
| 288.089161684 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.167 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 143 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STJWVOQLJPNAQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetraethyl methylenediphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| LogP | 3.4761000000000024 | RDKit |
| Molar Refractivity | 66.58400000000005 | RDKit |
