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Molecule
Calcium Acetate Monohydrate
CAS: 5743-26-0 · C2H6CaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5743-26-0
- Molecular Formula
- C2H6CaO3
- Molecular Mass
- 118.15 g/mol
Identifiers
CAS Registry Number
5743-26-0
SMILES
CC(=O)O.O.[Ca]
InChI Key
NHHLKCCMQXUHTD-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Ca.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2
Names and Synonyms
- Calcium Acetate Monohydrate Common Name
- Acetic acid, calcium salt, monohydrate Synonym
- Calcium acetate monohydrate Synonym
- Calcium diacetate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.15 g/mol | CAS Common Chemistry |
| 118.14500000000001 g/mol | RDKit | |
| 118.145 g/mol | RDKit | |
| 120.161 g/mol | chempirical lib | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.500 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ca].O=C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Ca.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NHHLKCCMQXUHTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C (decomp) | CAS Common Chemistry |
| Name | Calcium acetate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.8 Ų | RDKit |
| LogP | -1.1146 | RDKit |
| Molar Refractivity | 22.677599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 117.99428503200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 118.15 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
