4-Cyano-4-phenylcyclohexanone ethylene ketal , CAS No.51509-98-9

CAS: 51509-98-9 Cat. No.: C997634 Summenformel: C₁₅H₁₇NO₂ Molekulargewicht: 243.300

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

C1CC2(CCC1(C#N)C3=CC=CC=C3)OCCO2

IUPAC Name

8-phenyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile

InChIKey

NGPVZFGEMDNOTA-UHFFFAOYSA-N

INCHI

1S/C15H17NO2/c16-12-14(13-4-2-1-3-5-13)6-8-15(9-7-14)17-10-11-18-15/h1-5H,6-11H2

Molekulargewicht

243.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers
        • Ebene5 Acetals
          • Ebene6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Benzene and substituted derivatives 1,3-dioxolanes Oxacyclic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ketal - Benzenoid - Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Molekulargewicht: 243.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 243.126 Da
• Monoisotopic Mass: 243.126 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 335.000
• 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