Cas no 13901-86-5 (1,4-Pentanedione, 1-(4-methylphenyl)-)

1,4-Pentanedione, 1-(4-methylphenyl)- structure
13901-86-5 structure
Product Name:1,4-Pentanedione, 1-(4-methylphenyl)-
CAS No:13901-86-5
MF:C12H14O2
MW:190.238363742828
CID:1268491
PubChem ID:13029323
Update Time:2025-04-20

1,4-Pentanedione, 1-(4-methylphenyl)- Chemical and Physical Properties

Names and Identifiers

    • 1,4-Pentanedione, 1-(4-methylphenyl)-
    • 1-(4-methylphenyl)pentane-1,4-dione
    • 13901-86-5
    • SCHEMBL822848
    • DTXSID60515680
    • Inchi： 1S/C12H14O2/c1-9-3-6-11(7-4-9)12(14)8-5-10(2)13/h3-4,6-7H,5,8H2,1-2H3
    • InChI Key： XLZPBXOPDYGGLK-UHFFFAOYSA-N
    • SMILES： O=C(C1C=CC(C)=CC=1)CCC(C)=O

Computed Properties

  • Exact Mass: 190.099379685g/mol
  • Monoisotopic Mass: 190.099379685g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 212
  • 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: 1.6
  • Topological Polar Surface Area: 34.1?2

1,4-Pentanedione, 1-(4-methylphenyl)- Related Literature

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