3-Cyclohexene-1,2-Dimethanol, 3,6-Dimethyl-5-[(1E,3E)-2-Methyl-4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-1,3-Butadien-1-Yl]-6-[(1E,3E,5E)-4-Methyl-6-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-1,3,5-Hexatrien-1-Yl]-, (1R,2S,5S,6R)-

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Formula C40H48O2
IUPAC Name [(1r,2s,5s,6r)-2-(hydroxymethyl)-3,6-dimethyl-5-[(1e,3e)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)buta-1,3-dienyl]-6-[(1e,3e,5e)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]-1-cyclohex-3-enyl]methanol
Molecular Mass 560.808 g·mol−1
Heat of Formation -437.5 ± 16.7 kJ·mol−1
Dipole Moment 3.20 ± 1.08 D
Volume 807.76 Å 3
Surface Area 619.72 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy 3.47 ± eV
Point Group Symmetry C1
Synonyms
  • 3,6-dimethyl-5-(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl)-6-(4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-yl)-1,3,5-hexatrienyl)-3-cyclohexene-1,2-dimethanol
  • [(1r,2s,5s,6r)-3,6-dimethyl-2-methylol-5-[(1e,3e)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexenyl)buta-1,3-dienyl]-6-[(1e,3e,5e)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexenyl)hexa-1,3,5-trienyl]-1-cyclohex-3-enyl]methanol
  • kitol
  • kitol a
  • kitol b
CAS Number(s)
  • 4626-00-0
InChIKey NTTHYVALAYBGDV-WHFXJCNXSA-N
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