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Methoxy(Monomethyl Carbonato-Κo′)Magnesium
CAS: 4861-79-4 | C3H6MgO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4861-79-4
Molecular Formula:
C3H6MgO4
Molecular Mass:
130.38 g/mol
Names and Synonyms:
Methoxy(Monomethyl Carbonato-Κo′)Magnesium
Magnesium, methoxy(monomethyl carbonato-κO′)-
Magnesium, (hydrogen carbonato)methoxy-, methyl ester
Magnesium, methoxy(monomethyl carbonato-O′)-
Carbonic acid, monomethyl ester, magnesium complex
Methoxy(monomethyl carbonato-κO′)magnesium
Methoxymagnesium methyl carbonate
Methyl methoxymagnesium carbonate
Stiles' reagent
Identifiers:
SMILES:
COC(=O)[O-].C[O-].[Mg+2]
InChI:
InChI=1S/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1
Key Properties
Density
0.85 g/cm³
CAS Common Chemistry
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 | 130.38 g/mol | CAS Common Chemistry |
| 130.382 g/mol | RDKit | |
| 130.01165037200002 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.849 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O[Mg]OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNVKCUSCADAAMP-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Methoxy(monomethyl carbonato-κO′)magnesium | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.42 Ų | RDKit |
| LogP | -2.4281999999999986 | RDKit |
| Molar Refractivity | 24.08299999999999 | RDKit |
