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Calcium Benzoate
CAS: 2090-05-3 | C7H6CaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2090-05-3
Molecular Formula:
C7H6CaO2
Molecular Mass:
162.20 g/mol
Names and Synonyms:
Calcium Benzoate
Benzoic acid, calcium salt (2:1)
Benzoic acid, calcium salt
Calcium benzoate
Calcium dibenzoate
Benzocalol
E 213
Identifiers:
SMILES:
O=C(O)c1ccccc1.[Ca]
InChI:
InChI=1S/C7H6O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
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 | 162.20 g/mol | CAS Common Chemistry |
| 162.20099999999996 g/mol | RDKit | |
| 161.99937041200002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_benzoate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=XHPUEGFRYMODBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium benzoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.004 | RDKit |
| Molar Refractivity | 39.15530000000001 | RDKit |
