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Molecule
Hexaethyl Tetraphosphate
CAS: 757-58-4 · C12H30O13P4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 757-58-4
- Molecular Formula
- C12H30O13P4
- Molecular Mass
- 506.26 g/mol
Identifiers
CAS Registry Number
757-58-4
SMILES
CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC
InChI Key
DAJYZXUXDOSMCG-UHFFFAOYSA-N
InChI
InChI=1S/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5)25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3
Names and Synonyms
- Hexaethyl Tetraphosphate Common Name
- Tetraphosphoric acid, hexaethyl ester Synonym
- Ethyl tetraphosphate Synonym
- Hexaethyl tetraphosphate Synonym
- HET Synonym
- Bladan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.26 g/mol | CAS Common Chemistry |
| 506.2550000000003 g/mol | RDKit | |
| 506.255 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2917 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexaethyl_tetraphosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5)25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAJYZXUXDOSMCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C (approx) | CAS Common Chemistry |
| Name | Tetraphosphoric acid, hexaethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 151.35 Ų | RDKit |
| LogP | 5.687600000000006 | RDKit |
| 5.6876 | RDKit | |
| Molar Refractivity | 103.43700000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 506.0636875399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 506.26 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
