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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
Names and Synonyms:
Tetraethyl Pyrophosphate
Diphosphoric acid, P,P,P′,P′-tetraethyl ester
Pyrophosphoric acid, tetraethyl ester
Diphosphoric acid, tetraethyl ester
Bis-O,O-diethylphosphoric anhydride
Bladan
TEP
TEPP
Tetraethyl pyrophosphate
Vapotone
Ethyl pyrophosphate (Et4P2O7)
Nifos
Tetrastigmine
Tetraethyl diphosphate
Pyrodust
Killex
TEP (phosphate)
NSC 14707
NSC 646213
Identifiers:
SMILES:
CCOP(=O)(OCC)OP(=O)(OCC)OCC
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
Key Properties
Boiling Point
138 °C @ Press: 2.3 Torr
CAS Common Chemistry
Melting Point
208-213 °C (decomp)
CAS Common Chemistry
Density
1.19 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 | 290.19 g/mol | CAS Common Chemistry |
| 290.189 g/mol | RDKit | |
| 290.06842624 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.185 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetraethyl_pyrophosphate | CAS Common Chemistry |
| Boiling Point | 138 °C @ Press: 2.3 Torr | 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 |
| Molar Refractivity | 62.80200000000004 | RDKit |
