Back to Search
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
Names and Synonyms:
Calcium 3-Methyl-2-Oxopentanoate
Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1)
Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (±)-
Pentanoic acid, 3-methyl-2-oxo-, calcium salt
Calcium 3-methyl-2-oxopentanoate
calcium bis(3-methyl-2-oxopentanoate)
α-keto-Isoleucine calcium
Identifiers:
SMILES:
CCC(C)C(=O)C(=O)O.[Ca]
InChI:
InChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);
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 | 170.22 g/mol | CAS Common Chemistry |
| 170.221 g/mol | RDKit | |
| 170.02558516 g/mol | RDKit | |
| 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 |
| LogP | 0.30539999999999984 | RDKit |
| Molar Refractivity | 37.8518 | RDKit |
