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Molecule
Calcium 3-Methyl-2-Oxopentanoate
CAS: 66872-75-1 · C6H10CaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66872-75-1
- Molecular Formula
- C6H10CaO3
- Molecular Mass
- 170.22 g/mol
Identifiers
CAS Registry Number
66872-75-1
SMILES
CCC(C)C(=O)C(=O)O.[Ca]
InChI Key
PJSMJIFOGLEATM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);
Names and Synonyms
- Calcium 3-Methyl-2-Oxopentanoate Synonym
- Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1) Synonym
- Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (±)- Synonym
- Pentanoic acid, 3-methyl-2-oxo-, calcium salt Synonym
- Calcium 3-methyl-2-oxopentanoate Synonym
- calcium bis(3-methyl-2-oxopentanoate) Synonym
- α-keto-Isoleucine calcium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.22 g/mol | CAS Common Chemistry |
| 170.221 g/mol | RDKit | |
| 172.237 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(=O)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=PJSMJIFOGLEATM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium 3-methyl-2-oxopentanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.30539999999999984 | RDKit |
| 0.3054 | RDKit | |
| Molar Refractivity | 37.8518 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 170.02558516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10CaO3.
