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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
Names and Synonyms:
Calcium Propanoate
Propanoic acid, calcium salt (2:1)
Propionic acid, calcium salt
Propanoic acid, calcium salt
Calcium propionate
Bioban-C
Calcium dipropionate
Calcium propanoate
Di(propanoyloxy)calcium
Identifiers:
SMILES:
CCC(=O)O.[Ca]
InChI:
InChI=1S/C3H6O2.Ca/c1-2-3(4)5;/h2H2,1H3,(H,4,5);
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 | 114.16 g/mol | CAS Common Chemistry |
| 114.157 g/mol | RDKit | |
| 113.999370412 g/mol | RDKit | |
| 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 |
| Calcium propanoate | 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 |
| Molar Refractivity | 23.680799999999994 | RDKit |
