Cas no 77713-01-0 (Butanedial, methyl-)

Butanedial, methyl- structure
Butanedial, methyl- structure
Product Name:Butanedial, methyl-
CAS No:77713-01-0
MF:C5H8O2
MW:100.115821838379
CID:535599
PubChem ID:10996971
Update Time:2025-04-19

Butanedial, methyl- Chemical and Physical Properties

Names and Identifiers

    • Butanedial, methyl-
    • 2-methylbutanedial
    • 77713-01-0
    • DTXSID50451129
    • SCHEMBL2153981
    • Inchi： 1S/C5H8O2/c1-5(4-7)2-3-6/h3-5H,2H2,1H3
    • InChI Key： BQPPGEDHWKAEDR-UHFFFAOYSA-N
    • SMILES： O=CC(C)CC=O

Computed Properties

  • Exact Mass: 100.05244
  • Monoisotopic Mass: 100.052429494g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 3
  • Complexity: 68.5
  • 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: -0.3
  • Topological Polar Surface Area: 34.1?2

Experimental Properties

  • PSA: 34.14

Butanedial, methyl- Related Literature

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