1,4-Ciclo-hexanodiona - ≥98% , CAS No.637-88-7

CAS: 637-88-7 Cat. No.: C110959 Fórmula: C₆H₈O₂ Peso molecular: 112.13 Beilstein Registry Number: 774152 Número CE: 211-306-0

GRADE & PURITY ≥98%

Synonyms

BJS27Z99AM | 1,4-Cyclohexanedione, 98% | InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H | 3-METHYLURICACID | bmse000513 | 1,4-Cyclohexanedione, Vetec(TM) reagent grade, 98% | 1,4-Cyclohexanedione, purum, >=98.0% (GC) | 1,4 cyclohexane dione | NSC 7192 | UNII-BJS

Storage

Armazenar a 2-8°C, carregado com árgon

Shipped In

Gelo húmido

Specifications

Sinónimos

BJS27Z99AM | 1,4-Cyclohexanedione, 98% | InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H | 3-METHYLURICACID | bmse000513 | 1,4-Cyclohexanedione, Vetec(TM) reagent grade, 98% | 1,4-Cyclohexanedione, purum, >=98.0% (GC) | 1,4 cyclohexane dione | NSC 7192 | UNII-BJS

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C, carregado com árgon

Enviado em

Gelo húmido

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504752359
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752359
• Sorrisos canónicos: C1CC(=O)CCC1=O
• IUPAC Name: cyclohexane-1,4-dione
• InChIKey: DCZFGQYXRKMVFG-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
• SMILES isoméricas: C1CC(=O)CCC1=O
• WGK Alemanha: 3
• Peso molecular: 112.13
• Beilstein: 774152
• Reaxy-Rn: 774152
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774152&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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: cyclohexanedione

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

Propriedades químicas e físicas

• Solubilidade: Soluble in methanol and ethanol.
• Sensibilidade: air sensitive; light sensitive
• Ponto de inflamação (°F): 269.6 °F
• Ponto de inflamação (°C): 132℃
• Ponto de ebulição (°C): 132°C/20mmHg
• Ponto de fusão (°C): 76-78°C
• Peso molecular: 112.130 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.500
• 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

Referências

1. He Tiwei, Tang Hongchao, Wu Jie, Wang Jiaxuan, Zhang Mengling, Lu Cheng, Huang Hui, Zhong Jun, Cheng Tao, Liu Yang, Kang Zhenhui.  (2024)  A metal-free cascaded process for efficient H2O2 photoproduction using conjugated carbonyl sites.  Nature Communications,  15  (1): (1-12).  [PMID:39244619] [10.1038/s41467-024-52162-3]

2. Liang Zhao, Yilan Zhang, Huai Chen, Tao Zeng, Zhenyu Yang.  (2024)  Two-Dimensional Lead Halide Perovskites with Spirocyclic Intercalating Cations.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.4c01006]