Cyclohexanone - Grade5, Single metal impurity ≤ 10ppt , CAS No.108-94-1

CAS: 108-94-1 Cat. No.: C1524002 Fórmula: C₆H₁₀O Peso molecular: 98.14 Beilstein Registry Number: 385735 Número EC: 203-631-1

GRADE & PURITY Grade5(G5), Single metal impurity ≤ 10ppt

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

Grade5, Single metal impurity ≤ 10ppt

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Grade5(G5)

Nombres e identificadores

Sonrisas canónicas

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

C1CCC(=O)CC1

WGK Alemania

1

RTECS

GW1050000

Número ONU

1915

Grupo de embalaje

III

Peso molecular

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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Miscible with diethyl ether, acetone and alcohol. Slightly miscible with water.
• Índice de refracción: 1.45
• Punto de inflamación (°F): 111.2 °F
• Punto de inflamación (°C): 44 °C
• Punto de ebullición (°C): 155°C
• Punto de fusión (°C): -47°C
• Peso molecular: 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