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Molecule
Tetraethyl Pyrophosphate
CAS: 107-49-3 · C8H20O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-49-3
- Molecular Formula
- C8H20O7P2
- Molecular Mass
- 290.19 g/mol
Identifiers
CAS Registry Number
107-49-3
SMILES
CCOP(=O)(OCC)OP(=O)(OCC)OCC
InChI Key
IDCBOTIENDVCBQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3
Names and Synonyms
- Tetraethyl Pyrophosphate Common Name
- Diphosphoric acid, P,P,P′,P′-tetraethyl ester Synonym
- Pyrophosphoric acid, tetraethyl ester Synonym
- Diphosphoric acid, tetraethyl ester Synonym
- Bis-O,O-diethylphosphoric anhydride Synonym
- Bladan Synonym
- TEP Synonym
- TEPP Synonym
- Tetraethyl pyrophosphate Synonym
- Vapotone Synonym
- Ethyl pyrophosphate (Et4P2O7) Synonym
- Nifos Synonym
- Tetrastigmine Synonym
- Tetraethyl diphosphate Synonym
- Pyrodust Synonym
- Killex Synonym
- TEP (phosphate) Synonym
- NSC 14707 Synonym
- NSC 646213 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.19 g/mol | CAS Common Chemistry |
| 290.189 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.185 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraethyl_pyrophosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)OP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDCBOTIENDVCBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-213 °C (decomp) | CAS Common Chemistry |
| Name | Tetraethyl pyrophosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.29 Ų | RDKit |
| LogP | 3.3652000000000024 | RDKit |
| 3.3652 | RDKit | |
| Molar Refractivity | 62.80200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 290.06842624 g/mol | RDKit |
| Boiling Point | 138 °C @ 2.3 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 = 290.19 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
