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Molecule
5-Cyclohexene-1,2,3,4-Tetrone, 5,6-Dihydroxy-, Potassium Salt (1:2)
CAS: 13021-40-4 · C6H2K2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13021-40-4
- Molecular Formula
- C6H2K2O6
- Molecular Mass
- 248.27 g/mol
Identifiers
CAS Registry Number
13021-40-4
SMILES
O=c1c(O)c(O)c(=O)c(=O)c1=O.[K].[K]
InChI Key
LCBGQMVPSDZJJJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2O6.2K/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;;
Names and Synonyms
- 5-Cyclohexene-1,2,3,4-Tetrone, 5,6-Dihydroxy-, Potassium Salt (1:2) Systematic Name
- 5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, potassium salt (1:2) Synonym
- 5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, dipotassium salt Synonym
- Potassium, [(3,4,5,6,-tetraoxo-1-cyclohexen-1,2-ylene)dioxy]di- Synonym
- Rhodizonic acid, dipotassium deriv. Synonym
- Dipotassium rhodizonate Synonym
- Potassium rhodizonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.27 g/mol | CAS Common Chemistry |
| 248.272 g/mol | RDKit | |
| 250.288 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C1C(=O)C(=O)C(O)=C(O)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2O6.2K/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;; | CAS Common Chemistry |
| InChI Key | InChIKey=LCBGQMVPSDZJJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, potassium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.73999999999998 Ų | RDKit |
| 108.74 Ų | RDKit | |
| LogP | -3.3474000000000004 | RDKit |
| -3.3474 | RDKit | |
| Molar Refractivity | 48.73159999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.91255114400002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 248.27 g/mol. Edit any field — others recompute live.
