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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 Weight:
128.14 g/mol
Names and Synonyms:
Calcium Pyruvate
Calcium pyruvate
Propanoic acid, 2-oxo-, calcium salt
Propanoic acid, 2-oxo-, calcium salt (2:1)
Identifiers:
SMILES:
CC(=O)C(=O)O.[Ca]
InChI:
InChI=1S/C3H4O3.Ca/c1-2(4)3(5)6;/h1H3,(H,5,6);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.14 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.97863496800001 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7208000000000001 | RDKit |
| molecular_mass | 128.14 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)C(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4O3.Ca/c1-2(4)3(5)6;/h1H3,(H,5,6); None | Legacy Database |
| cas-inchi-key | InChIKey=QUCGULSUYXHQLW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium pyruvate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.070799999999995 | RDKit |
