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Molecule
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
Identifiers
CAS Registry Number
2090-05-3
SMILES
O=C(O)c1ccccc1.[Ca]
InChI Key
XHPUEGFRYMODBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);
Names and Synonyms
- Calcium Benzoate Synonym
- Benzoic acid, calcium salt (2:1) Synonym
- Benzoic acid, calcium salt Synonym
- Calcium benzoate Synonym
- Calcium dibenzoate Synonym
- Benzocalol Synonym
- E 213 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.20 g/mol | CAS Common Chemistry |
| 162.20099999999996 g/mol | RDKit | |
| 162.201 g/mol | RDKit | |
| 164.217 g/mol | chempirical lib | |
| 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 |
| 1.03 | chempirical lib | |
| Molar Refractivity | 39.15530000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.99937041200002 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 = 162.20 g/mol. Edit any field — others recompute live.
