Cas no 106533-40-8 ((4Z)-4-butylidene-2,3,4,6b-tetrahydrooxireno[e][2]benzofuran-6(1aH)-one)

(4Z)-4-butylidene-2,3,4,6b-tetrahydrooxireno[e][2]benzofuran-6(1aH)-one structure
106533-40-8 structure
Product Name:(4Z)-4-butylidene-2,3,4,6b-tetrahydrooxireno[e][2]benzofuran-6(1aH)-one
CAS No:106533-40-8
MF:C12H14O3
MW:206.237763881683
CID:1182794
PubChem ID:5317139
Update Time:2025-04-20

(4Z)-4-butylidene-2,3,4,6b-tetrahydrooxireno[e][2]benzofuran-6(1aH)-one Chemical and Physical Properties

Names and Identifiers

    • (4Z)-4-butylidene-2,3,4,6b-tetrahydrooxireno[e][2]benzofuran-6(1aH)-one
    • (4Z)-4-butylidene-1a,2,3,6b-tetrahydrooxireno[2,3-g][2]benzofuran-6-one
    • Z-6,7-Epoxyligustilide
    • (Z)-4-Butylidene-2,3,4,6b-tetrahydrooxireno[2,3-e]isobenzofuran-6(1aH)-one
    • 106533-40-8
    • SCHEMBL14032224
    • Inchi: 1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4-
    • InChI Key: ZCTBULGQERTBEG-YWEYNIOJSA-N
    • SMILES: O1C2C3C(=O)O/C(=C\CCC)/C=3CCC12

Computed Properties

  • Exact Mass: 206.09432
  • Monoisotopic Mass: 206.094294304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 378
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 38.8?2

Experimental Properties

  • PSA: 38.83
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