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Molecule
Magnesium Malate
CAS: 869-06-7 · C4H6MgO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 869-06-7
- Molecular Formula
- C4H6MgO5
- Molecular Mass
- 158.39 g/mol
Identifiers
CAS Registry Number
869-06-7
SMILES
O=C(O)CC(O)C(=O)O.[Mg]
InChI Key
SLSSJIXQBCBABG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);
Names and Synonyms
- Magnesium Malate Common Name
- Butanedioic acid, 2-hydroxy-, magnesium salt (1:1) Synonym
- Butanedioic acid, hydroxy-, magnesium salt (1:1) Synonym
- Magnesium malate Synonym
- Malic acid magnesium salt (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.39 g/mol | CAS Common Chemistry |
| 158.392 g/mol | RDKit | |
| 160.408 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Magnesium_malate | CAS Common Chemistry |
| Canonical SMILES | [Mg].O=C(O)CC(O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=SLSSJIXQBCBABG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Magnesium 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 | 158.00656499200002 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 = 158.39 g/mol. Edit any field — others recompute live.
