Cyclohexanone - ≥99% , CAS No.108-94-1

CAS: 108-94-1 Cat. No.: C615386 分子式: C₆H₁₀O 分子量: 98.14 Beilstein Registry Number: 385735 EC番号: 203-631-1

GRADE & PURITY ≥99%

Synonyms

Cyclohexanon(dutch) | bmse000405 | Cyclic ketone | Cyclohexanone [UN1915] [Flammable liquid] | Cykloheksanon [Polish] | HSDB 186 | NCGC00091786-01 | NSC5711 | NSC-5711 | CAS-108-94-1 | F0001-0185 | Cyclohexanone, LR, >=99% | Z104474256 | BDBM6 | Cyclohex

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

Cyclohexanon(dutch) | bmse000405 | Cyclic ketone | Cyclohexanone [UN1915] [Flammable liquid] | Cykloheksanon [Polish] | HSDB 186 | NCGC00091786-01 | NSC5711 | NSC-5711 | CAS-108-94-1 | F0001-0185 | Cyclohexanone, LR, >=99% | Z104474256 | BDBM6 | Cyclohex

仕様と純度

≥99%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥99%

名前と識別子

パブケム・シド

504751531

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751531

カノニカル・スマイル

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

異性体SMILES

C1CCC(=O)CC1

WGKドイツ

1

RTECS

GW1050000

UN番号

1915

包装グループ

III

分子量

98.14

Beilstein

385735

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: a small molecule

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）

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Discover Target: PNMT

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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関連ターゲット（非人間）

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Discover Target: Txnrd1

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Slightly soluble in water, miscible with most organic solvents such as alcohol, ether, benzene, acetone, etc.
• 屈折率: 1.45
• 引火点（°F）: 111.2 °F
• 引火点（°C）: 44 °C
• 沸点（°C）: 155°C
• 融点（°C）: -47°C
• 分子量: 98.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.200
• 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