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

Molecule SVG Image

Properties Simple | Detailed

Formula C20H22O2
IUPAC Name 4-[(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 -93.4 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 380.01 Å 3
Surface Area 346.84 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)benzoic acid
  • 4-[(e)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-1-ynyl]benzoic acid
  • benzoic acid, 4-(4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-ynyl)-, (e)-
CAS Number(s)
  • 132032-67-8
InChIKey BNVDMMYUHOFRII-WEVVVXLNSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O