Hexaketocyclohexane octahydrate - ≥99% , CAS No.527-31-1

CAS: 527-31-1 Cat. No.: H124748 Peso molecular: 312.18 Beilstein Registry Number: 2091040 Número EC: 208-412-4

GRADE & PURITY ≥99%

Synonyms

D70058 | Q587285 | A829230 | UNII-7ZR8062LFD | cyclohexane-1,2,3,4,5,6-hexone | Cyclohexanehexaone | Triquinoyl | J6.668K | DTXSID80200662 | Hexaoxocyclohexane | Cyclohexane-hexone, octahydrate | NSC 65879 | 7ZR8062LFD | 1,2,3,4,5,6-Cyclohexanehexone | FT

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Hexaketocyclohexane octahydrate also known as Triquinoyl octahydrate is an organic compound, often utilized as a building block in various organic reactions, including the synthesis of water-soluble π-conjugated hexaazatrinaphthylenes and their derivatives. 

Purpose：

Hexaketocyclohexane octahydrate has been used in the preparation of hexaazatriphenylenehexacarbonitrile.

Specifications

Sinónimos

D70058 | Q587285 | A829230 | UNII-7ZR8062LFD | cyclohexane-1, 2, 3, 4, 5, 6-hexone | Cyclohexanehexaone | Triquinoyl | J6.668K | DTXSID80200662 | Hexaoxocyclohexane | Cyclohexane-hexone, octahydrate | NSC 65879 | 7ZR8062LFD | 1, 2, 3, 4, 5, 6-Cyclohexanehexone | FT

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504754270
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754270
• Sonrisas canónicas: C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O
• IUPAC Name: cyclohexane-1,2,3,4,5,6-hexone
• InChIKey: PKRGYJHUXHCUCN-UHFFFAOYSA-N
• INCHI: 1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• Isómeros SMILES: C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O
• WGK Alemania: 3
• Peso molecular: 312.18
• Beilstein: 2091040
• Reaxy-Rn: 2091040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2091040&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: Heat sensitive
• Punto de fusión (°C): 99°C
• Peso molecular: 168.060 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 167.969 Da
• Monoisotopic Mass: 167.969 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

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