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Molecule
Magnesium Citrate
CAS: 7779-25-1 · C6H8MgO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7779-25-1
- Molecular Formula
- C6H8MgO7
- Molecular Mass
- 216.43 g/mol
Identifiers
CAS Registry Number
7779-25-1
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.[Mg]
InChI Key
ROYPGAQNKYWYDI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
Names and Synonyms
- Magnesium Citrate Common Name
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt (1:?) Synonym
- Citric acid, magnesium salt Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt Synonym
- Magnesium citrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.43 g/mol | CAS Common Chemistry |
| 216.428 g/mol | RDKit | |
| 218.444 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Magnesium_citrate | CAS Common Chemistry |
| Canonical SMILES | [Mg].O=C(O)CC(O)(C(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=ROYPGAQNKYWYDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Magnesium citrate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.13 Ų | RDKit |
| LogP | -1.6292999999999989 | RDKit |
| -1.6293 | RDKit | |
| Molar Refractivity | 42.845200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 216.01204429600003 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
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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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Quick conversion
MW = 216.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8MgO7.
