Cas no 70102-84-0 (Heptanenitrile, 3-oxo-)

Heptanenitrile, 3-oxo-, is a versatile nitrile compound characterized by its ketone functional group at the 3-position. This structure imparts reactivity useful in organic synthesis, particularly in the formation of heterocycles and as an intermediate in pharmaceutical and agrochemical applications. Its nitrile group offers stability while enabling further transformations, such as hydrolysis or reduction. The ketone moiety enhances its utility in condensation and nucleophilic addition reactions. The compound's balanced polarity ensures moderate solubility in common organic solvents, facilitating handling in laboratory and industrial settings. Its well-defined reactivity profile makes it a valuable building block for fine chemical synthesis.
Heptanenitrile, 3-oxo- structure
Heptanenitrile, 3-oxo- structure
Product Name:Heptanenitrile, 3-oxo-
CAS No:70102-84-0
MF:C7H11NO
MW:125.168341875076
CID:547709
PubChem ID:10964493
Update Time:2025-06-11

Heptanenitrile, 3-oxo- Chemical and Physical Properties

Names and Identifiers

    • Heptanenitrile, 3-oxo-
    • 3-oxoheptanenitrile
    • CS-0297368
    • cyanohexanone
    • SCHEMBL3899647
    • DTXSID10449941
    • 70102-84-0
    • AKOS008118360
    • RIGUHSKPKSHQOK-UHFFFAOYSA-N
    • EN300-43561
    • Inchi： 1S/C7H11NO/c1-2-3-4-7(9)5-6-8/h2-5H2,1H3
    • InChI Key： RIGUHSKPKSHQOK-UHFFFAOYSA-N
    • SMILES： O=C(CC#N)CCCC

Computed Properties

  • Exact Mass: 125.08413
  • Monoisotopic Mass: 125.084063974g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 131
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.2
  • Topological Polar Surface Area: 40.9?2

Experimental Properties

  • PSA: 40.86

Heptanenitrile, 3-oxo- Pricemore >>

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