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Molecule
Calcium Levulinate
CAS: 591-64-0 · C5H8CaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-64-0
- Molecular Formula
- C5H8CaO3
- Molecular Mass
- 156.19 g/mol
Identifiers
CAS Registry Number
591-64-0
SMILES
CC(=O)CCC(=O)O.[Ca]
InChI Key
ZPJZMHXFDIHATJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3.Ca/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8);
Names and Synonyms
- Calcium Levulinate Synonym
- Pentanoic acid, 4-oxo-, calcium salt (2:1) Synonym
- Levulinic acid, calcium salt Synonym
- Pentanoic acid, 4-oxo-, calcium salt Synonym
- Calcium levulinate Synonym
- 4-Oxopentanoic acid calcium salt Synonym
- Flanthin Synonym
- Laevucalcin Synonym
- Levucal Synonym
- Levulin calcio Synonym
- Mil-u-cal Synonym
- Calcium-Diasporal Synonym
- Calcium Pharmacon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.19 g/mol | CAS Common Chemistry |
| 156.194 g/mol | RDKit | |
| 158.21 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3.Ca/c1-4(6)2-3-5(7)8;/h2-3H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=ZPJZMHXFDIHATJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Calcium levulinate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.05939999999999984 | RDKit |
| 0.0594 | RDKit | |
| Molar Refractivity | 33.30479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 156.009935096 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 = 156.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8CaO3.
