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

CAS: 637-88-7 Cat. No.: C110959 分子式: C₆H₈O₂ 分子量: 112.13 Beilstein Registry Number: 774152 EC番号: 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

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

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

仕様と純度

≥98%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504752359

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752359

カノニカル・スマイル

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

異性体SMILES

C1CC(=O)CCC1=O

WGKドイツ

3

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in methanol and ethanol.
• 感度: air sensitive; light sensitive
• 引火点（°F）: 269.6 °F
• 引火点（°C）: 132℃
• 沸点（°C）: 132°C/20mmHg
• 融点（°C）: 76-78°C
• 分子量: 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