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

CAS: 1006-03-7 Cat. No.: C471914 Formule: C₆H₆D₄O Poids moléculaire: 102.17 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98 atom% D,≥98%

Noms et identifiants

• Pubchem Sid: 488198325
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198325
• Sourires canoniques: 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
• Isomères SMILES: [2H]C1(CCCC(C1=O)([2H])[2H])[2H]
• Numéro ONU: 1915
• Groupe d'emballage: III
• Poids moléculaire: 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
    • 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive；Light sensitive
• Indice de réfraction: n20D1.45 (lit.)
• Point d'ébullition (°C): 153° C (lit.)
• Point de fusion (°C): -47° C (lit.)
• Poids moléculaire: 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

Références

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]