Ligustilide

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Properties Simple | Detailed

Formula C12H14O2
IUPAC Name (3z)-3-butylidene-4,5-dihydroisobenzofuran-1-one
Molecular Mass 190.238 g·mol−1
Heat of Formation -204.7 ± 16.7 kJ·mol−1
Dipole Moment 5.25 ± 1.08 D
Volume 239.21 Å 3
Surface Area 235.02 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (1e)-2-(4-chlorophenyl)-3-(4-morpholinyl)-n-[(z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine
  • (3z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
  • (3z)-3-butylidene-4,5-dihydroisobenzofuran-1-one
  • (e)-ligustilide
  • 2-(4-chlorophenyl)-1-morpholin-4-yl-3-(pyridin-4-ylmethylenamino)-prop-2-en-1-thione
  • 3-butylidene-4,5-dihydro-2-benzofuran-1-one
  • 3-butylidene-4,5-dihydroisobenzofuran-1-one
  • ligustilide, (e)-
  • ligustilide, (z)-
  • trans-ligustilide
InChIKey IQVQXVFMNOFTMU-FLIBITNWSA-N
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