2-[(5R,8S,8Ar)-8-Methyl-2-Oxo-1,2,4,5,6,7,8,8A-Octahydro-5-Azulenyl]Acrylic Acid

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Formula C14H18O3
IUPAC Name 2-[(5r,8s,8ar)-8-methyl-2-oxo-4,5,6,7,8,8a-hexahydro-1h-azulen-5-yl]prop-2-enoic acid
Molecular Mass 234.291 g·mol−1
Heat of Formation -503.5 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 294.0 Å 3
Surface Area 257.18 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(5r,8s,8ar)-2-keto-8-methyl-4,5,6,7,8,8a-hexahydro-1h-azulen-5-yl]acrylic acid
  • 2-[(5r,8s,8ar)-8-methyl-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-8-methyl-alpha-methylene-2-oxo-, (5r-(5alpha,8alpha,8aalpha))-
CAS Number(s)
  • 139953-21-2
InChIKey DQHZYBAJZKMYQB-IYYTYJHQSA-N
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