(3E,6R)-9-[(2S,3R,6E)-3-Hydroxy-6-(2-Hydroxyethylidene)-2-Methyl-2-Oxepanyl]-2,3,6-Trimethyl-3-Nonen-5-One

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Properties Simple | Detailed

Formula C21H36O4
IUPAC Name (e,6r)-9-[(2s,3r,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
Molecular Mass 352.508 g·mol−1
Heat of Formation -895.3 ± 16.7 kJ·mol−1
Dipole Moment 4.91 ± 1.08 D
Volume 482.29 Å 3
Surface Area 355.81 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 0.53 ± eV
Point Group Symmetry C1
Synonyms
  • (e,6r)-9-[(2s,3r,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,3,6-trimethylnon-3-en-5-one
  • (e,6r)-9-[(2s,3r,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
  • (e,6r)-9-[(2s,3r,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one
  • montanol
CAS Number(s)
  • 71117-50-5
InChIKey CFWFJIRDZVFKJB-GRZKGYEASA-N
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