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Molecule
Pentanedioic Acid, 2-Oxo-, Calcium Salt (1:1)
CAS: 71686-01-6 · C5H6CaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71686-01-6
- Molecular Formula
- C5H6CaO5
- Molecular Mass
- 186.18 g/mol
Identifiers
CAS Registry Number
71686-01-6
SMILES
O=C(O)CCC(=O)C(=O)O.[Ca]
InChI Key
TWPAUQVDOXJGMP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);
Names and Synonyms
- Pentanedioic Acid, 2-Oxo-, Calcium Salt (1:1) Synonym
- Pentanedioic acid, 2-oxo-, calcium salt (1:1) Synonym
- Calcium 2-oxoglutarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.18 g/mol | CAS Common Chemistry |
| 186.17600000000002 g/mol | RDKit | |
| 186.176 g/mol | RDKit | |
| 188.192 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(=O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O5.Ca/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=TWPAUQVDOXJGMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanedioic acid, 2-oxo-, calcium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -0.8758999999999999 | RDKit |
| -0.8759 | RDKit | |
| Molar Refractivity | 35.2666 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 185.984114272 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 = 186.18 g/mol. Edit any field — others recompute live.
