4,4'-Bicyclohexanone - ≥98%(GC) , CAS No.23391-99-3

CAS: 23391-99-3 Cat. No.: B152241 분자식: C₁₂H₁₈O₂ 분자량: 194.27 Beilstein Registry Number: 7(3)3336

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS001584968 | 1,1'-bi(cyclohexyl)-4,4'-dione | NCIOpen2_002063 | MK0826 | [1,1'-Bicyclohexyl]-4,4'-dione | 4,4'-Bi[cyclohexanone] | 4,4'-Dioxo-2,2',3,3',5,5',6,6'-octahydro-1,1'-biphenyl | 4,4'-Dioxobicyclohexyl | [1,1'-Bi(cyclohexane)]-4,4'-dione | B24

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

AKOS001584968 | 1,1'-bi(cyclohexyl)-4,4'-dione | NCIOpen2_002063 | MK0826 | [1,1'-Bicyclohexyl]-4,4'-dione | 4,4'-Bi[cyclohexanone] | 4,4'-Dioxo-2,2',3,3',5,5',6,6'-octahydro-1,1'-biphenyl | 4,4'-Dioxobicyclohexyl | [1,1'-Bi(cyclohexane)]-4,4'-dione | B24

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 488189150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189150
• 정식 스마일: C1CC(=O)CCC1C2CCC(=O)CC2
• IUPAC Name: 4-(4-oxocyclohexyl)cyclohexan-1-one
• InChIKey: OQIDYCVWAFZRTR-UHFFFAOYSA-N
• INCHI: 1S/C12H18O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h9-10H,1-8H2
• 이성체 SMILES: C1CC(=O)CCC1C2CCC(=O)CC2
• 분자량: 194.27
• Beilstein: 7(3)3336
• Reaxy-Rn: 1941767
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1941767&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 녹는점(°C): 118 °C
• 분자량: 194.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.131 Da
• Monoisotopic Mass: 194.131 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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

참고 문헌

1. 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]