Docebenone

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Properties Simple | Detailed

Formula C21H26O3
IUPAC Name 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone
Molecular Mass 326.429 g·mol−1
Heat of Formation -134.0 ± 16.7 kJ·mol−1
Dipole Moment 2.38 ± 1.08 D
Volume 436.76 Å 3
Surface Area 378.37 Å 2
HOMO Energy -10.01 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • 2,5-cyclohexadiene-1,4-dione, 2-(12-hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-
  • 2-(12-hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone
  • 2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-cyclohexa-2,5-diene-1,4-dione
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-p-benzoquinone
  • 2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
  • a 61589
  • a-61589
  • aa 861
  • aa-861
  • aa861
  • bio2_000473
  • bio2_000953
  • d03882
  • docebenone (usan)
CAS Number(s)
  • 80809-81-0
InChIKey WDEABJKSGGRCQA-UHFFFAOYSA-N
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