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Calcium Sorbate
CAS: 7492-55-9 | C6H8CaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7492-55-9
Molecular Formula:
C6H8CaO2
Molecular Weight:
152.206 g/mol
Names and Synonyms:
Calcium Sorbate
E 203
Calcium sorbate
2,4-Hexadienoic acid, calcium salt, (2E,4E)-
2,4-Hexadienoic acid, calcium salt, (E,E)-
Sorbic acid, calcium salt
2,4-Hexadienoic acid, calcium salt (2:1), (2E,4E)-
Identifiers:
SMILES:
C/C=C/C=C/C(=O)O.[Ca]
InChI:
InChI=1S/C6H8O2.Ca/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+;
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_sorbate | Legacy Database | |
| cas-canonical-smile | [Ca].O=C(O)C=CC=CC | Legacy Database | |
| cas-inchi | InChI=1S/C6H8O2.Ca/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+; | Legacy Database | |
| cas-inchi-key | InChIKey=DNNXNFMUPIEWFD-STWYSWDKSA-N | Legacy Database | |
| cas-name | Calcium sorbate | Legacy Database | |
| wikipedia-name | Calcium sorbate | Legacy Database | |
| LogP | 0.8225 | RDKit | |
| Molecular | Molecular Weight | 152.206 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.01502047600002 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 37.343799999999995 | RDKit |
