(2E,4E)-5-[(1R,6R)-1-Hydroxy-2,6-Dimethyl-4-Oxo-6-(Trifluoromethyl)-2-Cyclohexen-1-Yl]-3-Methyl-2,4-Pentadienoic Acid

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Properties Simple | Detailed

Formula C15H17F3O4
IUPAC Name (2e,4e)-5-[(1r,6r)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trifluoromethyl)cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
Molecular Mass 318.288 g·mol−1
Heat of Formation -1340.8 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 353.87 Å 3
Surface Area 294.74 Å 2
HOMO Energy -10.50 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (2e,4e)-5-[(1r,6r)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trifluoromethyl)-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid
  • (2e,4e)-5-[(1r,6r)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trifluoromethyl)-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid
  • (2e,4e)-5-[(1r,6r)-1-hydroxy-4-keto-2,6-dimethyl-6-(trifluoromethyl)-1-cyclohex-2-enyl]-3-methyl-penta-2,4-dienoic acid
  • 8',8',8'-trifluoro-aba
  • 8',8',8'-trifluoroabscisic acid
CAS Number(s)
  • 164457-19-6
InChIKey YTKWREVWVRILSP-WAAKHMAVSA-N
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