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Molecule
Calcium Sorbate
CAS: 7492-55-9 · C6H8CaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7492-55-9
- Molecular Formula
- C6H8CaO2
- Molecular Mass
- 152.21 g/mol
Identifiers
CAS Registry Number
7492-55-9
SMILES
C/C=C/C=C/C(=O)O.[Ca]
InChI Key
DNNXNFMUPIEWFD-STWYSWDKSA-N
InChI
InChI=1S/C6H8O2.Ca/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+;
Names and Synonyms
- Calcium Sorbate Common Name
- 2,4-Hexadienoic acid, calcium salt (2:1), (2E,4E)- Synonym
- Sorbic acid, calcium salt Synonym
- 2,4-Hexadienoic acid, calcium salt, (E,E)- Synonym
- 2,4-Hexadienoic acid, calcium salt, (2E,4E)- Synonym
- Calcium sorbate Synonym
- E 203 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.21 g/mol | CAS Common Chemistry |
| 152.206 g/mol | RDKit | |
| 154.222 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_sorbate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2.Ca/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+; | CAS Common Chemistry |
| InChI Key | InChIKey=DNNXNFMUPIEWFD-STWYSWDKSA-N | CAS Common Chemistry |
| Name | Calcium sorbate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8225 | RDKit |
| Molar Refractivity | 37.343799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 152.01502047600002 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 = 152.21 g/mol. Edit any field — others recompute live.
