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Calcium Β-Hydroxy-Β-Methylbutyrate
CAS: 135236-72-5 | C5H10CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135236-72-5
Molecular Formula:
C5H10CaO3
Molecular Mass:
158.21 g/mol
Names and Synonyms:
Calcium Β-Hydroxy-Β-Methylbutyrate
Butanoic acid, 3-hydroxy-3-methyl-, calcium salt (2:1)
Calcium β-hydroxy-β-methylbutyrate
Calcium 3-hydroxy-3-methylbutanoate
Identifiers:
SMILES:
CC(C)(O)CC(=O)O.[Ca]
InChI:
InChI=1S/C5H10O3.Ca/c1-5(2,8)3-4(6)7;/h8H,3H2,1-2H3,(H,6,7);
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 | 158.21 g/mol | CAS Common Chemistry |
| 158.20999999999998 g/mol | RDKit | |
| 158.02558516 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O3.Ca/c1-5(2,8)3-4(6)7;/h8H,3H2,1-2H3,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=YZHOZVWZUXBPMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium β-hydroxy-β-methylbutyrate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.1488000000000001 | RDKit |
| Molar Refractivity | 34.304599999999986 | RDKit |
