Cyclohexanehexone

Base Information

• Chemical Name: Cyclohexanehexone
• CAS No.: 527-31-1
• Molecular Formula: C6O6
• Molecular Weight: 168.062
• Hs Code.: 29142990
• European Community (EC) Number: 208-412-4
• NSC Number: 65879
• UNII: 7ZR8062LFD
• DSSTox Substance ID: DTXSID80200662
• Nikkaji Number: J6.668K
• Wikipedia: Cyclohexanehexone
• Wikidata: Q587285
• Mol file: 527-31-1.mol

Synonyms:Cyclohexanehexone;527-31-1;hexaketocyclohexane;cyclohexane-1,2,3,4,5,6-hexaone;Triquinoyl;Cyclohexanehexaone;cyclohexane-1,2,3,4,5,6-hexone;Trichinoyl;UNII-7ZR8062LFD;7ZR8062LFD;EINECS 208-412-4;MFCD00001652;NSC 65879;NSC-65879;Hexaoxocyclohexane;1,2,3,4,5,6-Cyclohexanehexone;NSC65879;NCIOpen2_000277;Cyclohexane-hexone, octahydrate;C6O6;DTXSID80200662;C6-O6;AKOS006230066;DS-7368;J6.668K;HEXAKETOCYCLOHEXANE OCTAHYDRATE 97;SY057120;FT-0624188;T0876;D70058;A829230;Q587285

Chemical Property of Cyclohexanehexone

Chemical Property:

• Appearance/Colour: beige to grey-brown powder
• Vapor Pressure: 6.49E-05mmHg at 25°C
• Melting Point: 99 °C
• Boiling Point: 344.7 °C at 760 mmHg
• Flash Point: 151.9 °C
• PSA: 102.42000
• Density: 1.967 g/cm³
• LogP: -2.58540
• Storage Temp.: Refrigerator
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 167.96948772
• Heavy Atom Count: 12
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

Triquinoyl Hydrate >95.0%(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O
• Uses: Hexaketocyclohexane octahydrate has been used in the preparation of hexaazatriphenylenehexacarbonitrile.

Technology Process of Cyclohexanehexone

There total 5 articles about Cyclohexanehexone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

tetrahydroxy-1,4-quinone (319-89-1) → diphenyl telluride (1202-36-4) + hexaketocyclohexane (527-31-1) + toluene-4-sulfonamide (70-55-3)

Guidance literature:

With N-(p-tolylsulfonyl)diphenyltellurimide; In methanol; for 0.5h; Ambient temperature;

Reference yield: 80.0%

sodium tetrahydroxyquinone → hexaketocyclohexane (527-31-1)

Guidance literature:

With nitric acid; at 40 - 50 ℃; for 0.166667h;

DOI:10.1021/jo00376a036

Reference yield:

2Na(1+)*C6H2O6(2-) → hexaketocyclohexane (527-31-1)

Guidance literature:

With nitric acid; In water; at 20 ℃;

DOI:10.1039/c4sc02787f

upstream raw materials:

tetrahydroxy-1,4-quinone

sodium rhodizonate dibasic

Downstream raw materials:

hexaazatriphenylenehexacarboxylic acid

dipyrazino[2,3-f:20,30-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile

2-(3-indolyl)oxoacetic acid methyl ester

ethyl 2-(1H-indol-3-yl)-2-oxoacetate

Refernces

• 1、 Naddaka, V. I.,Avanesyan, K. V.,Cherkinskaya, M. L.. "SYNTHESIS, STRUCTURE, AND PROPERTIES OF COMPOUNDS WITH A CHALCOGEN-NITROGEN BOND XIII. THE EFFECT OF THE NATURE OF THE CHALCOGEN ATOM ON THE ABILITY OF N-SULFONYLCHALCOGENIMIDES TO OXIDIZE HYDROQUINONE AND ITS DERIVATIVES". . p. 705 - 711. Retrieved 2007/10/02.
• 2、 Kanakarajan, K.,Czarnik, Anthony W.. "Synthesis and Some Reactions of Hexaazatriphenylenehexacarbonitrile, a Hydrogen-Free Polyfunctional Heterocycle with D3h Symmetry". . p. 5241 - 5243. Retrieved 2007/10/02.