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Molecule
Methoxy(Monomethyl Carbonato-Κo′)Magnesium
CAS: 4861-79-4 · C3H6MgO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4861-79-4
- Molecular Formula
- C3H6MgO4
- Molecular Mass
- 130.38 g/mol
Identifiers
CAS Registry Number
4861-79-4
SMILES
COC(=O)[O-].C[O-].[Mg+2]
InChI Key
PNVKCUSCADAAMP-UHFFFAOYSA-M
InChI
InChI=1S/C2H4O3.CH3O.Mg/c1-5-2(3)4;1-2;/h1H3,(H,3,4);1H3;/q;-1;+2/p-1
Names and Synonyms
- Methoxy(Monomethyl Carbonato-Κo′)Magnesium Synonym
- Magnesium, methoxy(monomethyl carbonato-κO′)- Synonym
- Magnesium, (hydrogen carbonato)methoxy-, methyl ester Synonym
- Magnesium, methoxy(monomethyl carbonato-O′)- Synonym
- Carbonic acid, monomethyl ester, magnesium complex Synonym
- Methoxy(monomethyl carbonato-κO′)magnesium Synonym
- Methoxymagnesium methyl carbonate Synonym
- Methyl methoxymagnesium carbonate Synonym
- Stiles' reagent Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.38 g/mol | CAS Common Chemistry |
| 130.382 g/mol | RDKit | |
| 134.414 g/mol | chempirical lib | |
| 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 |
| -2.4282 | RDKit | |
| Molar Refractivity | 24.08299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.01165037200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 130.38 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
