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Molecule
Calcium Malate
CAS: 17482-42-7 · C4H6CaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17482-42-7
- Molecular Formula
- C4H6CaO5
- Molecular Mass
- 174.17 g/mol
Identifiers
CAS Registry Number
17482-42-7
SMILES
O=C(O)CC(O)C(=O)O.[Ca]
InChI Key
KOOLTIBWTPKLIR-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);
Names and Synonyms
- Calcium Malate Synonym
- Butanedioic acid, 2-hydroxy-, calcium salt (1:?) Synonym
- Malic acid, calcium salt Synonym
- Butanedioic acid, hydroxy-, calcium salt Synonym
- Calcium malate Synonym
- E 352 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.17 g/mol | CAS Common Chemistry |
| 174.165 g/mol | RDKit | |
| 176.181 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CC(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=KOOLTIBWTPKLIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium malate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | -1.4742 | RDKit |
| Molar Refractivity | 31.649399999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 173.984114272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 174.17 g/mol. Edit any field — others recompute live.
