4-[(3R,4S)-4-(4-Hydroxyphenyl)-3-Hexanyl]-1,2-Benzoquinone

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Properties Simple | Detailed

Formula C18H20O3
IUPAC Name 4-[(1r,2s)-1-ethyl-2-(4-hydroxyphenyl)butyl]-1,2-benzoquinone
Molecular Mass 284.350 g·mol−1
Heat of Formation -338.2 ± 16.7 kJ·mol−1
Dipole Moment 5.10 ± 1.08 D
Volume 365.14 Å 3
Surface Area 310.41 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -1.75 ± eV
Point Group Symmetry C1
Synonyms
  • 3',4'-hexestrol quinone
  • 3,5-cyclohexadiene, 1,2-dione, 4-(1-ethyl-2-(4-hydroxyphenyl)butyl)-, (r*,s*)-
  • 4-[(1r,2s)-1-ethyl-2-(4-hydroxyphenyl)butyl]-1,2-benzoquinone
  • 4-[(1r,2s)-1-ethyl-2-(4-hydroxyphenyl)butyl]-o-benzoquinone
CAS Number(s)
  • 100551-58-4
InChIKey WHMZTZNMIAVTOD-CVEARBPZSA-N
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