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Molecule
Α-Ketovaline Calcium Salt
CAS: 51828-94-5 · C5H8CaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51828-94-5
- Molecular Formula
- C5H8CaO3
- Molecular Mass
- 156.19 g/mol
Identifiers
CAS Registry Number
51828-94-5
SMILES
CC(C)C(=O)C(=O)O.[Ca]
InChI Key
WUHHWFKCLGLGSD-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3.Ca/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);
Names and Synonyms
- Α-Ketovaline Calcium Salt Common Name
- Butanoic acid, 3-methyl-2-oxo-, calcium salt (2:1) Synonym
- Butanoic acid, 3-methyl-2-oxo-, calcium salt Synonym
- α-Ketoisovaleric acid calcium salt Synonym
- Calcium α-ketoisovalerate Synonym
- α-Ketovaline calcium salt Synonym
- keto-Valine calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.19 g/mol | CAS Common Chemistry |
| 156.19399999999996 g/mol | RDKit | |
| 156.194 g/mol | RDKit | |
| 158.21 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3.Ca/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=WUHHWFKCLGLGSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Ketovaline calcium salt | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.08470000000000005 | RDKit |
| -0.0847 | RDKit | |
| Molar Refractivity | 33.23479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 156.009935096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 156.19 g/mol. Edit any field — others recompute live.
