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Molecule
Calcium Pyrophosphate
CAS: 7790-76-3 · H4Ca2O7P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7790-76-3
- Molecular Formula
- H4Ca2O7P2
- Molecular Mass
- 258.13 g/mol
Identifiers
CAS Registry Number
7790-76-3
SMILES
O=P(O)(O)OP(=O)(O)O.[Ca].[Ca]
InChI Key
DPAQUJBIWSGYRJ-UHFFFAOYSA-N
InChI
InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)
Names and Synonyms
- Calcium Pyrophosphate Common Name
- Diphosphoric acid, calcium salt (1:2) Synonym
- Pyrophosphoric acid, calcium salt (1:2) Synonym
- Calcium pyrophosphate (Ca2P2O7) Synonym
- Calcium pyrophosphate Synonym
- Dicalcium pyrophosphate Synonym
- Calcium phosphate (Ca2P2O7) Synonym
- Dicalcium diphosphate Synonym
- NP 970-10 Synonym
- C 54-80 Synonym
- Calcium metaphosphate oxide (Ca2(PO3)2O) Synonym
- Calcium (diphosphate) (Ca2(P2O7)) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.13 g/mol | CAS Common Chemistry |
| 258.129 g/mol | RDKit | |
| 262.161 g/mol | chempirical lib | |
| Density | 3.09 g/cm³ | CAS Common Chemistry |
| 3.09 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_pyrophosphate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=P(O)(O)OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DPAQUJBIWSGYRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1353 °C | CAS Common Chemistry |
| Name | Calcium pyrophosphate (Ca2P2O7) | CAS Common Chemistry |
| Calcium pyrophosphate | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| 124.29 Ų | RDKit | |
| LogP | -1.5732000000000004 | RDKit |
| -1.5732 | RDKit | |
| Molar Refractivity | 36.681200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.86840768800005 g/mol | RDKit |
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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MW = 258.13 g/mol; density = 3.090 g/mL. Edit any field — others recompute live.
