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Molecule
Calcium Methoxide
CAS: 2556-53-8 · CH4CaO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2556-53-8
- Molecular Formula
- CH4CaO
- Molecular Mass
- 72.12 g/mol
Identifiers
CAS Registry Number
2556-53-8
SMILES
CO.[Ca]
InChI Key
NVXIEDHPFHVZTC-UHFFFAOYSA-N
InChI
InChI=1S/CH4O.Ca/c1-2;/h2H,1H3;
Names and Synonyms
- Calcium Methoxide Synonym
- Methanol, calcium salt (2:1) Synonym
- Methanol, calcium salt Synonym
- Calcium methoxide Synonym
- Calcium dimethoxide Synonym
- AKC 165 Synonym
- Dimethoxycalcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.12 g/mol | CAS Common Chemistry |
| 74.136 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O.Ca/c1-2;/h2H,1H3; | CAS Common Chemistry |
| InChI Key | InChIKey=NVXIEDHPFHVZTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >170 °C (decomp) | CAS Common Chemistry |
| Name | Calcium methoxide | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | -0.7723 | RDKit |
| Molar Refractivity | 13.8968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 71.988805728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
External Resources
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Quick conversion
MW = 72.12 g/mol. Edit any field — others recompute live.
