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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 Weight:
130.382 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.38 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O[Mg]OC)OC None | Legacy Database |
| cas-density | 0.849 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=PNVKCUSCADAAMP-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Methoxy(monomethyl carbonato-κO′)magnesium None | Legacy Database |
| LogP | -2.4281999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.382 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.01165037200002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.42 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.08299999999999 | RDKit |
