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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 Weight:
72.12 g/mol
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
Identifiers:
SMILES:
CO.[Ca]
InChI:
InChI=1S/CH4O.Ca/c1-2;/h2H,1H3;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 72.12 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].OC None | Legacy Database |
| cas-inchi | InChI=1S/CH4O.Ca/c1-2;/h2H,1H3; None | Legacy Database |
| cas-inchi-key | InChIKey=NVXIEDHPFHVZTC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >170 °C (decomp) None | Legacy Database |
| cas-name | Calcium methoxide None | Legacy Database |
| LogP | -0.7723 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.12 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.988805728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 13.8968 | RDKit |