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Calcium Butyrate
CAS: 5743-36-2 | C4H8CaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5743-36-2
Molecular Formula:
C4H8CaO2
Molecular Mass:
128.18 g/mol
Names and Synonyms:
Calcium Butyrate
Butanoic acid, calcium salt (2:1)
Butyric acid, calcium salt
Butanoic acid, calcium salt
Calcium butyrate
Greencab 70 Coated
Identifiers:
SMILES:
CCCC(=O)O.[Ca]
InChI:
InChI=1S/C4H8O2.Ca/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);
Key Properties
Density
1.30 g/cm³
CAS Common Chemistry
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 | 128.18 g/mol | CAS Common Chemistry |
| 128.18399999999997 g/mol | RDKit | |
| 128.01502047600002 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.30 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ca].O=C(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2.Ca/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=DJSFSIDKBHNBFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium butyrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.4902999999999999 | RDKit |
| Molar Refractivity | 28.29779999999999 | RDKit |
