Cyclohexanone-2,2,6,6-d₄ - ≥98 atom% D,≥98% , CAS No.1006-03-7

CAS: 1006-03-7 Cat. No.: C471914 分子式: C₆H₆D₄O 分子量: 102.17 EC番号: 686-038-4

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Cyclohexanone-2,2,6,6-d4, 98 atom % D | 2,2,6,6-tetradeuteriocyclohexan-1-one | (2,2,6,6-~2~H_4_)Cyclohexanone | Cyclohexanone-2,2,6,6-d4 | (2,2,6,6-?H?)cyclohexan-1-one | D98108 | A935350 | AKOS015912833 | DTXSID20514639 | 2,2,6,6-tetradeuterocyclohexano

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

同義語

Cyclohexanone-2,2,6,6-d4, 98 atom % D | 2,2,6,6-tetradeuteriocyclohexan-1-one | (2,2,6,6-~2~H_4_)Cyclohexanone | Cyclohexanone-2,2,6,6-d4 | (2,2,6,6-?H?)cyclohexan-1-one | D98108 | A935350 | AKOS015912833 | DTXSID20514639 | 2,2,6,6-tetradeuterocyclohexano

仕様と純度

≥98 atom% D,≥98%

保管条件

Protected from light,Room temperature,Argon charged

入荷

Normal

純度

≥98 atom% D,≥98%

名前と識別子

• パブケム・シド: 488198325
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488198325
• カノニカル・スマイル: C1CCC(=O)CC1
• IUPAC Name: 2,2,6,6-tetradeuteriocyclohexan-1-one
• InChIKey: JHIVVAPYMSGYDF-CQOLUAMGSA-N
• INCHI: 1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i4D2,5D2
• 異性体SMILES: [2H]C1(CCCC(C1=O)([2H])[2H])[2H]
• UN番号: 1915
• 包装グループ: III
• 分子量: 102.17
• Reaxy-Rn: 385735
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385735&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: 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

化学的性質と物理的性質

• 感度: Moisture sensitive；Light sensitive
• 屈折率: n20D1.45 (lit.)
• 沸点（°C）: 153° C (lit.)
• 融点（°C）: -47° C (lit.)
• 分子量: 102.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 102.098 Da
• Monoisotopic Mass: 102.098 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.200
• Isotope Atom Count: 4
• 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

参考文献

1. Liu Xiang, Zhu Yu-Quan, Li Jing, Wang Ye, Shi Qiujin, Li An-Zhen, Ji Kaiyue, Wang Xi, Zhao Xikang, Zheng Jinyu, Duan Haohong.  (2024)  Electrosynthesis of adipic acid with high faradaic efficiency within a wide potential window.  Nature Communications,  15  (1): (1-16).  [PMID:39227577] [10.1038/s41467-024-51951-0]