Cas no 81235-32-7 (pentane-2,4-dione)

pentane-2,4-dione structure
pentane-2,4-dione structure
Product Name:pentane-2,4-dione
CAS No:81235-32-7
MF:C5H8O2
MW:100.115821838379
CID:1005719
Update Time:2024-03-05

pentane-2,4-dione Chemical and Physical Properties

Names and Identifiers

    • pentane-2,4-dione
    • Inchi： 1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
    • InChI Key： YRKCREAYFQTBPV-UHFFFAOYSA-N
    • SMILES： CC(=O)CC(=O)C

Computed Properties

  • Exact Mass: 100.05243
  • Monoisotopic Mass: 100.05243
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 2
  • Complexity: 82.3
  • 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: 0.4
  • Topological Polar Surface Area: 34.1

Experimental Properties

  • Density: 3.5 (Air = 1)
  • Melting Point: -23 deg C
  • Boiling Point: 138 deg C
  • Flash Point: 93 °F (USCG, 1999)
  • Refractive Index: Index of refraction: 1.4494 at 20 °C/D
  • PSA: 34.14000
  • LogP: 0.55450
  • pka: 9(at 25℃)

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