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Molecule
Calcium Lactate Pentahydrate
CAS: 5743-47-5 · C3H10CaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5743-47-5
- Molecular Formula
- C3H10CaO5
- Molecular Mass
- 166.19 g/mol
Identifiers
CAS Registry Number
5743-47-5
SMILES
CC(O)C(=O)O.O.O.[Ca]
InChI Key
SMCNXESJHHXUOO-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3.Ca.2H2O/c1-2(4)3(5)6;;;/h2,4H,1H3,(H,5,6);;2*1H2
Names and Synonyms
- Calcium Lactate Pentahydrate Common Name
- Propanoic acid, 2-hydroxy-, calcium salt, hydrate (2:1:5) Synonym
- Lactic acid, calcium salt (2:1), pentahydrate Synonym
- Propanoic acid, 2-hydroxy-, calcium salt (2:1), pentahydrate Synonym
- Calcium lactate pentahydrate Synonym
- Puracal DC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.19 g/mol | CAS Common Chemistry |
| 166.18599999999998 g/mol | RDKit | |
| 166.186 g/mol | RDKit | |
| 168.202 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3.Ca.2H2O/c1-2(4)3(5)6;;;/h2,4H,1H3,(H,5,6);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SMCNXESJHHXUOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium lactate pentahydrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 120.53 Ų | RDKit |
| LogP | -2.5784 | RDKit |
| Molar Refractivity | 32.298199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 166.0154144 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 = 166.19 g/mol. Edit any field — others recompute live.
