Cas no 98021-58-0 (2-Methylbut-3-ynoic acid)

2-Methylbut-3-ynoic acid structure
2-Methylbut-3-ynoic acid structure
Product Name:2-Methylbut-3-ynoic acid
CAS No:98021-58-0
MF:C5H6O2
MW:98.0999417304993
CID:2168037
Update Time:2023-08-05

2-Methylbut-3-ynoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Methylbut-3-ynoic acid
    • Inchi: 1S/C5H6O2/c1-3-4(2)5(6)7/h1,4H,2H3,(H,6,7)
    • InChI Key: XYSJPUFCXCNEJO-UHFFFAOYSA-N
    • SMILES: OC(C(C#C)C)=O

Computed Properties

  • Exact Mass: 98.037
  • Monoisotopic Mass: 98.037
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 7
  • Rotatable Bond Count: 1
  • Complexity: 117
  • 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
  • Topological Polar Surface Area: 37.3

Experimental Properties

  • Density: 1.091±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 187.1±23.0 oC (760 Torr),
  • Flash Point: 82.2±17.3 oC,
  • Solubility: Slightly soluble (26 g/l) (25 o C),
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