2-[(5S,8S,8As)-3,8-Dimethyl-2-Oxo-1,2,4,5,6,7,8,8A-Octahydro-5-Azulenyl]Acrylic Acid

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Formula C15H20O3
IUPAC Name 2-[(5s,8s,8as)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1h-azulen-5-yl]prop-2-enoic acid
Molecular Mass 248.317 g·mol−1
Heat of Formation -546.1 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 319.01 Å 3
Surface Area 270.01 Å 2
HOMO Energy -9.63 ± 0.55 eV
LUMO Energy -0.44 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(5s,8s,8as)-2-keto-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1h-azulen-5-yl]acrylic acid
  • 2-[(5s,8s,8as)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1h-azulen-5-yl]prop-2-enoic acid
  • 5-azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-2-oxo-, (5s-(5alpha,8beta,8aalpha))-
CAS Number(s)
  • 115473-63-7
InChIKey ZFHSKBJBODQVBX-UWJYBYFXSA-N
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