(3As,6R,7As)-6-Ethyl-1-Oxo-2,3,3A,6,7,7A-Hexahydro-1H-Indene-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C12H16O3
IUPAC Name (3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid
Molecular Mass 208.254 g·mol−1
Heat of Formation -590.1 ± 16.7 kJ·mol−1
Dipole Moment 1.33 ± 1.08 D
Volume 256.96 Å 3
Surface Area 227.28 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (3as,6r,7as)-6-ethyl-1-keto-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid
  • (3as,6r,7as)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic acid
  • 1h-indene-4-carboxylic acid, 6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-, (3as,6r,7as)-
  • 1h-indene-4-carboxylic acid, 6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-, (3as-(3alpha,6beta,7aalpha))-
  • 6-ethyl-2,3,3as,6r,7,7as-hexahydro-1-oxo-1h-indene-4-carboxylic acid
  • coronafacic acid
CAS Number(s)
  • 62251-98-3
InChIKey ONMAUQRMJXNSCG-VGMNWLOBSA-N
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