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

CAS: 108-94-1 Cat. No.: C1524002 Formula: C₆H₁₀O Peso molecolare: 98.14 Beilstein Registry Number: 385735 Numero EC: 203-631-1

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

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

Grade5, Single metal impurity ≤ 10ppt

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Grade5(G5)

Nomi e identificatori

Sorrisi canonici

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

C1CCC(=O)CC1

WGK Germania

1

RTECS

GW1050000

Numero UN

1915

Gruppo di imballaggio

III

Peso molecolare

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
    • 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Miscible with diethyl ether, acetone and alcohol. Slightly miscible with water.
• Indice di rifrazione: 1.45
• Punto di infiammabilità (°F): 111.2 °F
• Punto di infiammabilità (°C): 44 °C
• Punto di ebollizione (°C): 155°C
• Punto di fusione (°C): -47°C
• Peso molecolare: 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