Cyclohexanone - Grade4, Single metal impurity ≤ 100ppt , CAS No.108-94-1

CAS: 108-94-1 Cat. No.: C1524000 Summenformel: C₆H₁₀O Molekulargewicht: 98.14 Beilstein Registry Number: 385735 EG-Nummer: 203-631-1

GRADE & PURITY Grade4(G4), Single metal impurity ≤ 100ppt

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

Grade4, Single metal impurity ≤ 100ppt

Storage

Room temperature

Verschickt in

Normal

Note

Grade4(G4)

Namen und Kennungen

Kanonisches Lächeln

C1CCC(=O)CC1

IUPAC Name

cyclohexanone

InChIKey

JHIVVAPYMSGYDF-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

C1CCC(=O)CC1

WGK Deutschland

1

RTECS

GW1050000

UN-Nummer

1915

Verpackungsgruppe

III

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Miscible with diethyl ether, acetone and alcohol. Slightly miscible with water.
• Brechungsindex: 1.45
• Flammpunkt (°F): 111.2 °F
• Flammpunkt (°C): 44 °C
• Siedepunkt (°C): 155°C
• Schmelzpunkt (°C): -47°C
• Molekulargewicht: 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