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Molecule
Ethanedioic Acid, Calcium Salt (1:1)
CAS: 563-72-4 · C2H2CaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 563-72-4
- Molecular Formula
- C2H2CaO4
- Molecular Mass
- 130.11 g/mol
Identifiers
CAS Registry Number
563-72-4
SMILES
O=C(O)C(=O)O.[Ca]
InChI Key
XJHLJVVLRQXMQI-UHFFFAOYSA-N
InChI
InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);
Names and Synonyms
- Ethanedioic Acid, Calcium Salt (1:1) Synonym
- Ethanedioic acid, calcium salt (1:1) Synonym
- Oxalic acid, calcium salt (1:1) Synonym
- Calcium oxalate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_oxalate | CAS Common Chemistry |
| Molecular Mass | 130.11 g/mol | CAS Common Chemistry |
| 130.112 g/mol | RDKit | |
| 132.128 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=XJHLJVVLRQXMQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanedioic acid, calcium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -1.2251999999999998 | RDKit |
| -1.2252 | RDKit | |
| Molar Refractivity | 21.025599999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.957899524 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 = 130.11 g/mol. Edit any field — others recompute live.
