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2-(4-OCTYLOXYPHENYLMETHYLENE)-5-(2-CARBOXYETHYL)-BENZO-[B]-THIOPHEN-3-(2H)-ONE
SpectraBase Compound ID JCNKPeEBMxD
InChI InChI=1S/C26H30O4S/c1-2-3-4-5-6-7-16-30-21-12-8-20(9-13-21)18-24-26(29)22-17-19(11-15-25(27)28)10-14-23(22)31-24/h8-10,12-14,17-18H,2-7,11,15-16H2,1H3,(H,27,28)/b24-18-
InChIKey LSZAZOPFUVTMLH-MOHJPFBDSA-N
Mol Weight 438.58 g/mol
Molecular Formula C26H30O4S
Exact Mass 438.186481 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9GjVmSi5aX5
Name 2-(4-OCTYLOXYPHENYLMETHYLENE)-5-(2-CARBOXYETHYL)-BENZO-[B]-THIOPHEN-3-(2H)-ONE
Compound Number 2B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C26H30O4S
InChI InChI=1S/C26H30O4S/c1-2-3-4-5-6-7-16-30-21-12-8-20(9-13-21)18-24-26(29)22-17-19(11-15-25(27)28)10-14-23(22)31-24/h8-10,12-14,17-18H,2-7,11,15-16H2,1H3,(H,27,28)/b24-18-
InChIKey LSZAZOPFUVTMLH-MOHJPFBDSA-N
Literature Reference Author K.EGGERS,T.M.FYLES,P.J.MONTOYA-PELAEZ
Literature Reference Citation J.ORG.CHEM.,66,2966(2001)
Literature Reference DOI 10.1021/jo0056848
Molecular Weight 438.582 g/mol
Solvent CDCl3
Source File Reference UWVN26275