4-Ethynylcyclohexanone - ≥97% , CAS No.1549050-50-1

CAS: 1549050-50-1 Cat. No.: E587408 Summenformel: C₈H₁₀O Molekulargewicht: 122.16 EG-Nummer: 820-344-2

GRADE & PURITY ≥97%

Synonyms

4-ethynylcyclohexan-1-one | 4-Ethynylcyclohexanone

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

4-ethynylcyclohexan-1-one | 4-Ethynylcyclohexanone

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Store at -20°C,Desiccated

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C#CC1CCC(=O)CC1
• IUPAC Name: 4-ethynylcyclohexan-1-one
• InChIKey: XPEFFGQWHGOVGH-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h1,7H,3-6H2
• Isomere SMILES: C#CC1CCC(=O)CC1
• Alternative CAS-Nummer: 1549050-50-1
• Molekulargewicht: 122.16
• Reaxy-Rn: 35167987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35167987&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: Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Acetylide - 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: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive
• Molekulargewicht: 122.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 151.000
• 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