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Ethanedioic Acid, Calcium Salt (1:1)
CAS: 563-72-4 | C2H2CaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-72-4
Molecular Formula:
C2H2CaO4
Molecular Weight:
130.112 g/mol
Names and Synonyms:
Ethanedioic Acid, Calcium Salt (1:1)
Ethanedioic acid, calcium salt (1:1)
Oxalic acid, calcium salt (1:1)
Calcium oxalate (1:1)
Identifiers:
SMILES:
O=C(O)C(=O)O.[Ca]
InChI:
InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.11 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6); None | Legacy Database |
| cas-inchi-key | InChIKey=XJHLJVVLRQXMQI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethanedioic acid, calcium salt (1:1) None | Legacy Database |
| LogP | -1.2251999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.112 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.957899524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.025599999999997 | RDKit |
