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Molecule
Calcium Pyruvate
CAS: 52009-14-0 · C3H4CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52009-14-0
- Molecular Formula
- C3H4CaO3
- Molecular Mass
- 128.14 g/mol
Identifiers
CAS Registry Number
52009-14-0
SMILES
CC(=O)C(=O)O.[Ca]
InChI Key
QUCGULSUYXHQLW-UHFFFAOYSA-N
InChI
InChI=1S/C3H4O3.Ca/c1-2(4)3(5)6;/h1H3,(H,5,6);
Names and Synonyms
- Calcium Pyruvate Common Name
- Propanoic acid, 2-oxo-, calcium salt (2:1) Synonym
- Propanoic acid, 2-oxo-, calcium salt Synonym
- Calcium pyruvate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.14 g/mol | CAS Common Chemistry |
| 130.156 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4O3.Ca/c1-2(4)3(5)6;/h1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=QUCGULSUYXHQLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium pyruvate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.7208000000000001 | RDKit |
| -0.7208 | RDKit | |
| Molar Refractivity | 24.070799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 127.97863496800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.14 g/mol. Edit any field — others recompute live.
