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Molecule
Calcium Propanoate
CAS: 4075-81-4 · C3H6CaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4075-81-4
- Molecular Formula
- C3H6CaO2
- Molecular Mass
- 114.16 g/mol
Identifiers
CAS Registry Number
4075-81-4
SMILES
CCC(=O)O.[Ca]
InChI Key
RAGOHKKBYVRXKK-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2.Ca/c1-2-3(4)5;/h2H2,1H3,(H,4,5);
Names and Synonyms
- Calcium Propanoate Common Name
- Propanoic acid, calcium salt (2:1) Synonym
- Propionic acid, calcium salt Synonym
- Propanoic acid, calcium salt Synonym
- Calcium propionate Synonym
- Bioban-C Synonym
- Calcium dipropionate Synonym
- Calcium propanoate Synonym
- Di(propanoyloxy)calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.16 g/mol | CAS Common Chemistry |
| 114.157 g/mol | RDKit | |
| 116.173 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_propanoate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=C(O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2.Ca/c1-2-3(4)5;/h2H2,1H3,(H,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=RAGOHKKBYVRXKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium propionate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.10020000000000001 | RDKit |
| 0.1002 | RDKit | |
| Molar Refractivity | 23.680799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 113.999370412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 114.16 g/mol. Edit any field — others recompute live.
