Cas no 29850-97-3 (Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-)

Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)- structure
29850-97-3 structure
Product Name:Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-
CAS No:29850-97-3
MF:C16H23N
MW:229.36052441597
CID:290581
PubChem ID:279112
Update Time:2025-04-19

Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzeneacetonitrile, a-(1-ethylpropyl)-a-(1-methylethyl)-
    • 3-ethyl-2-phenyl-2-propan-2-ylpentanenitrile
    • 3-Ethyl-2-isopropyl-2-phenylvaleronitril
    • 3-ethyl-2-phenyl-2-(propan-2-yl)pentanenitrile
    • AC1L5PI1
    • AC1Q4QNY
    • AG-J-78063
    • AR-1F3090
    • CTK4G3913
    • NSC129386
    • DTXSID10299307
    • NSC-129386
    • 29850-97-3
    • Inchi: 1S/C16H23N/c1-5-14(6-2)16(12-17,13(3)4)15-10-8-7-9-11-15/h7-11,13-14H,5-6H2,1-4H3
    • InChI Key: OSDAVYNLDIKADD-UHFFFAOYSA-N
    • SMILES: N#CC(C1C=CC=CC=1)(C(C)C)C(CC)CC

Computed Properties

  • Exact Mass: 229.18319
  • Monoisotopic Mass: 229.183049738g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 5
  • Complexity: 263
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • PSA: 23.79
  • LogP: 4.54018
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