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Molecule
Calcium L-Lactate
CAS: 28305-25-1 · C3H6CaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28305-25-1
- Molecular Formula
- C3H6CaO3
- Molecular Mass
- 130.16 g/mol
Identifiers
CAS Registry Number
28305-25-1
SMILES
C[C@H](O)C(=O)O.[Ca]
InChI Key
SMHNUIFHMAGAFL-DKWTVANSSA-N
InChI
InChI=1S/C3H6O3.Ca/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1
Names and Synonyms
- Calcium L-Lactate Common Name
- Propanoic acid, 2-hydroxy-, calcium salt (2:1), (2S)- Synonym
- Lactic acid, calcium salt (2:1), L- Synonym
- Propanoic acid, 2-hydroxy-, calcium salt (2:1), (S)- Synonym
- Calcium L-lactate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.16 g/mol | CAS Common Chemistry |
| 130.156 g/mol | RDKit | |
| 132.172 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3.Ca/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/t2-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMHNUIFHMAGAFL-DKWTVANSSA-N | CAS Common Chemistry |
| Name | Calcium L-lactate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.929 | RDKit |
| Molar Refractivity | 25.070599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 129.99428503200002 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 = 130.16 g/mol. Edit any field — others recompute live.
