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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
Names and Synonyms:
Calcium Lactate Pentahydrate
Propanoic acid, 2-hydroxy-, calcium salt, hydrate (2:1:5)
Lactic acid, calcium salt (2:1), pentahydrate
Propanoic acid, 2-hydroxy-, calcium salt (2:1), pentahydrate
Calcium lactate pentahydrate
Puracal DC
Identifiers:
SMILES:
CC(O)C(=O)O.O.O.[Ca]
InChI:
InChI=1S/C3H6O3.Ca.2H2O/c1-2(4)3(5)6;;;/h2,4H,1H3,(H,5,6);;2*1H2
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.19 g/mol | CAS Common Chemistry |
| 166.18599999999998 g/mol | RDKit | |
| 166.0154144 g/mol | RDKit | |
| 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 | RDKit |
