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Molecule
Calcium Acetate
CAS: 62-54-4 · C2H4CaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62-54-4
- Molecular Formula
- C2H4CaO2
- Molecular Mass
- 100.13 g/mol
Identifiers
CAS Registry Number
62-54-4
SMILES
CC(=O)O.[Ca]
InChI Key
HFNUUHLSQPLBQI-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Ca/c1-2(3)4;/h1H3,(H,3,4);
Names and Synonyms
- Calcium Acetate Synonym
- Acetic acid, calcium salt (2:1) Synonym
- Calcium acetate Synonym
- Acetic acid, calcium salt Synonym
- Brown acetate Synonym
- Calcium diacetate Synonym
- Gray acetate Synonym
- Lime acetate Synonym
- Lime pyrolignite Synonym
- Sorbo-Calcion Synonym
- Teltozan Synonym
- Sanopan Synonym
- PhosLo Synonym
- Royen Synonym
- E 263 Synonym
- Phosex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.13 g/mol | CAS Common Chemistry |
| 100.13000000000001 g/mol | RDKit | |
| 102.146 g/mol | chempirical lib | |
| Density | 150.00 g/cm³ | CAS Common Chemistry |
| 150 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_acetate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Ca/c1-2(3)4;/h1H3,(H,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=HFNUUHLSQPLBQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C (decomp) | CAS Common Chemistry |
| Name | Calcium acetate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.2899000000000001 | RDKit |
| -0.2899 | RDKit | |
| Molar Refractivity | 19.063799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 99.983720348 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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Quick conversion
MW = 100.13 g/mol; density = 150.000 g/mL. Edit any field — others recompute live.
