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L-Aspartic Acid, Magnesium Salt, Hydrate (2:1:4)
CAS: 7018-07-7 | C4H11MgNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7018-07-7
Molecular Formula:
C4H11MgNO6
Molecular Mass:
193.44 g/mol
Names and Synonyms:
L-Aspartic Acid, Magnesium Salt, Hydrate (2:1:4)
L-Aspartic acid, magnesium salt, hydrate (2:1:4)
Aspartic acid, L-, magnesium salt (2:1), tetrahydrate
L-Aspartic acid, magnesium salt (2:1), tetrahydrate
Magnesium aspartate tetrahydrate
Identifiers:
SMILES:
N[C@@H](CC(=O)O)C(=O)O.O.O.[Mg]
InChI:
InChI=1S/C4H7NO4.Mg.2H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/t2-;;;/m0.../s1
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 | 193.44 g/mol | CAS Common Chemistry |
| 193.43799999999996 g/mol | RDKit | |
| 193.04367877200002 g/mol | RDKit | |
| Canonical SMILES | [Mg].O=C(O)CC(N)C(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4.Mg.2H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/t2-;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVUFCLCCELBQJD-SQGDDOFFSA-N | CAS Common Chemistry |
| Name | L-Aspartic acid, magnesium salt, hydrate (2:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 163.62 Ų | RDKit |
| LogP | -3.1571999999999996 | RDKit |
| Molar Refractivity | 40.84560000000001 | RDKit |
