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Molecule
Cyclohexanehexone
CAS: 527-31-1 · C6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 527-31-1
- Molecular Formula
- C6O6
- Molecular Mass
- 168.06 g/mol
Identifiers
CAS Registry Number
527-31-1
SMILES
O=C1C(=O)C(=O)C(=O)C(=O)C1=O
InChI Key
PKRGYJHUXHCUCN-UHFFFAOYSA-N
InChI
InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Cyclohexanehexone Synonym
- NSC 65879 Synonym
- 1,2,3,4,5,6-Cyclohexanehexone Synonym
- Cyclohexanehexone Synonym
- Triquinoyl Synonym
- Hexaketocyclohexane Synonym
- Trichinoyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.06 g/mol | CAS Common Chemistry |
| 168.05999999999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexanehexone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C(=O)C(=O)C(=O)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=PKRGYJHUXHCUCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C (decomp) @ Solvent: Nitric acid | CAS Common Chemistry |
| Name | Triquinoyl | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.41999999999999 Ų | RDKit |
| 102.42 Ų | RDKit | |
| LogP | -2.5854000000000004 | RDKit |
| -2.5854 | RDKit | |
| Molar Refractivity | 30.041999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.96948772000002 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 = 168.06 g/mol. Edit any field — others recompute live.
