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Molecule
Tetraethyl Ethylenediphosphonate
CAS: 995-32-4 · C10H24O6P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 995-32-4
- Molecular Formula
- C10H24O6P2
- Molecular Mass
- 302.24 g/mol
Identifiers
CAS Registry Number
995-32-4
SMILES
CCOP(=O)(CCP(=O)(OCC)OCC)OCC
InChI Key
RSQYXXACEZCDFS-UHFFFAOYSA-N
InChI
InChI=1S/C10H24O6P2/c1-5-13-17(11,14-6-2)9-10-18(12,15-7-3)16-8-4/h5-10H2,1-4H3
Names and Synonyms
- Tetraethyl Ethylenediphosphonate Common Name
- Phosphonic acid, P,P′-1,2-ethanediylbis-, P,P,P′,P′-tetraethyl ester Synonym
- Phosphonic acid, ethylenedi-, tetraethyl ester Synonym
- Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester Synonym
- Tetraethyl ethylenebis(phosphonate) Synonym
- Tetraethyl ethylenediphosphonate Synonym
- Ethane-1,2-diphosphonic acid tetraethyl ester Synonym
- 1,2-Bis(diethoxyphosphinyl)ethane Synonym
- 1,2-Ethylenediphosphonic acid tetraethyl ester Synonym
- 1,2-Bis(diethylphosphonyl)ethane Synonym
- 1,2-Bis(diethoxyphosphoryl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.24 g/mol | CAS Common Chemistry |
| 302.244 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1376 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CCP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H24O6P2/c1-5-13-17(11,14-6-2)9-10-18(12,15-7-3)16-8-4/h5-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSQYXXACEZCDFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetraethyl ethylenediphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| 71.06 Ų | RDKit | |
| LogP | 3.518600000000002 | RDKit |
| 3.5186 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 71.45100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 302.104811748 g/mol | RDKit |
| Boiling Point | 167 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 302.24 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
