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Calcium Acetate Monohydrate
CAS: 5743-26-0 | C2H6CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5743-26-0
Molecular Formula:
C2H6CaO3
Molecular Mass:
118.15 g/mol
Names and Synonyms:
Calcium Acetate Monohydrate
Acetic acid, calcium salt, monohydrate
Calcium acetate monohydrate
Calcium diacetate monohydrate
Identifiers:
SMILES:
CC(=O)O.O.[Ca]
InChI:
InChI=1S/C2H4O2.Ca.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2
Key Properties
Melting Point
160 °C (decomp)
CAS Common Chemistry
Density
1.50 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.15 g/mol | CAS Common Chemistry |
| 118.14500000000001 g/mol | RDKit | |
| 117.99428503200001 g/mol | RDKit | |
| 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 | RDKit |
