2-Methylcyclohexanone - ≥98% , CAS No.583-60-8

CAS: 583-60-8 Cat. No.: M100791 分子式: C₇H₁₂O 分子量: 112.17 Beilstein Registry Number: 506751 EC番号: 209-513-6

GRADE & PURITY ≥98%

Synonyms

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

Storage

Room temperature

Shipped In

FedEx DG Service

概要

2-Methylcyclohexanone is a cyclic ketone that is reported to occur in mint[1] and horse chestnut.

Specifications

同義語

EN300-20182 | F0001-1522 | Q20968563 | AKOS016352943 | FS-4895 | Sexton B | 2-methylcyclohexane-1-one | 2-Methyl-1-cyclohexanone | 2-Metilcicloesanone | J-510048 | 2-METHYLCYCLOHEXANONE [FHFI] | FEMA NO. 3946 | Methylanon | NSC524 | NSC-524 | 2-Methylcycl

仕様と純度

≥98%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥98%

名前と識別子

• パブケム・シド: 488181334
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181334
• カノニカル・スマイル: CC1CCCCC1=O
• IUPAC Name: 2-methylcyclohexan-1-one
• InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
• INCHI: 1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
• 異性体SMILES: CC1CCCCC1=O
• WGKドイツ: 1
• RTECS: GW1750000
• UN番号: 2297
• 包装グループ: III
• 分子量: 112.17
• Beilstein: 506751
• Reaxy-Rn: 506751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506751&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

関連ターゲット（人間）

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA6 Tclin Carbonic anhydrase VI (993 Activities)

Discover Target: CA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water. Soluble in methanol and diethyl ether.
• 屈折率: 1.448
• 引火点（°F）: 118.4℉
• 引火点（°C）: 48°C
• 沸点（°C）: 162-163°C
• 融点（°C）: -14°C
• 分子量: 112.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Hong Jiang, Hang Zhu, Zhenchen Tang, Jiuxuan Zhang, Zhengyan Qu, Weihong Xing, Rizhi Chen.  (2024)  Experimental and Kinetic Model for Enhanced Liquid-Phase Hydrogenation of o-Cresol in a Distributor-Type Multichannel Ceramic Membrane Reactor.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c02947]