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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 Weight:
118.14500000000001 g/mol
Names and Synonyms:
Calcium Acetate Monohydrate
Calcium diacetate monohydrate
Calcium acetate monohydrate
Acetic acid, calcium salt, monohydrate
Identifiers:
SMILES:
CC(=O)O.O.[Ca]
InChI:
InChI=1S/C2H4O2.Ca.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.14500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.99428503200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 68.8 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1146 | RDKit |
| molecular_mass | 118.15 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)C.O None | Legacy Database |
| cas-density | 1.500 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O2.Ca.H2O/c1-2(3)4;;/h1H3,(H,3,4);;1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NHHLKCCMQXUHTD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 160 °C (decomp) None | Legacy Database |
| cas-name | Calcium acetate monohydrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.677599999999998 | RDKit |
