Cas no 53544-25-5 (1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)-)

1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)- structure
53544-25-5 structure
Product Name:1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)-
CAS No:53544-25-5
MF:C8H11NO3
MW:169.177842378616
CID:385553
PubChem ID:302059
Update Time:2025-04-19

1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)-
    • 1-(2-OXOPYRROLIDIN-1-YL)BUTANE-1,3-DIONE
    • NSC 183758
    • 1-(2-Oxo-1-pyrrolidinyl)-1,3-butanedione
    • A846544
    • 53544-25-5
    • SCHEMBL14336999
    • 1-(2-oxo-pyrrolidin-1-yl)-butane-1,3-dione
    • NSC183758
    • DTXSID90306942
    • AKOS016008180
    • NSC-183758
    • DB-328442
    • Inchi: 1S/C8H11NO3/c1-6(10)5-8(12)9-4-2-3-7(9)11/h2-5H2,1H3
    • InChI Key: QNXHIIPZNDHXHS-UHFFFAOYSA-N
    • SMILES: O=C1CCCN1C(CC(C)=O)=O

Computed Properties

  • Exact Mass: 169.07393
  • Monoisotopic Mass: 169.074
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 235
  • 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: 0.2
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • Density: 1.228
  • Melting Point: 49-52 oC
  • Boiling Point: 320.4°Cat760mmHg
  • Flash Point: 150.6°C
  • Refractive Index: 1.502
  • PSA: 54.45
  • LogP: 0.05240

1,3-Butanedione, 1-(2-oxo-1-pyrrolidinyl)- Pricemore >>

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