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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 Weight:
114.157 g/mol
Names and Synonyms:
Calcium Propanoate
Di(propanoyloxy)calcium
Calcium propanoate
Calcium dipropionate
Bioban-C
Calcium propionate
Propanoic acid, calcium salt
Propionic acid, calcium salt
Propanoic acid, calcium salt (2:1)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.157 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.999370412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.10020000000000001 | RDKit |
| molecular_mass | 114.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_propanoate None | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)CC None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2.Ca/c1-2-3(4)5;/h2H2,1H3,(H,4,5); None | Legacy Database |
| cas-inchi-key | InChIKey=RAGOHKKBYVRXKK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium propionate None | Legacy Database |
| wikipedia-name | Calcium propanoate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.680799999999994 | RDKit |
