3-Oxocyclohexane-1-carbonitrile - ≥95% , CAS No.17983-30-1

CAS: 17983-30-1 Cat. No.: O691714 Formula: C₇H₉NO Peso molecolare: 123.15 Numero EC: 857-588-4 PubChem CID: 12841216

GRADE & PURITY ≥95%

Synonyms

3-Oxocyclohexanecarbonitrile

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

3-Oxocyclohexanecarbonitrile

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CC(CC(=O)C1)C#N
• IUPAC Name: 3-oxocyclohexane-1-carbonitrile
• InChIKey: PVUOBVLYQILCTE-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2
• Isomeri SMILES: C1CC(CC(=O)C1)C#N
• PubChem CID: 12841216
• Peso molecolare: 123.15

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: Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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: 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

Proprietà chimiche e fisiche

• Peso molecolare: 123.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 165.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1