3-[(3E)-4-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-3-Buten-1-Yn-1-Yl]Benzoic Acid

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Properties Simple | Detailed

Formula C20H22O2
IUPAC Name 3-[(e)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid
Molecular Mass 294.387 g·mol−1
Heat of Formation -93.3 ± 16.7 kJ·mol−1
Dipole Moment 2.81 ± 1.08 D
Volume 380.9 Å 3
Surface Area 346.54 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)benzoic acid
  • 3-[(e)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-1-ynyl]benzoic acid
  • agn 190727
  • benzoic acid, 3-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (e)-
CAS Number(s)
  • 115503-91-8
InChIKey LIFPWEGANPHLQB-LFYBBSHMSA-N
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