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3,7-DIMETHYL-2-THIOMETHYL-9-(2',6',6'-TRIMETHYL-1'-CYCLOHEXEN-1'-YL)-2,4,6,8-NONATETRAENENITRILE
SpectraBase Compound ID B1AE7bhieRe
InChI InChI=1S/C21H29NS/c1-16(9-7-10-18(3)20(15-22)23-6)12-13-19-17(2)11-8-14-21(19,4)5/h7,9-10,12-13H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,20-18+
InChIKey CNNNQQJHOTZCBB-DSBINTTESA-N
Mol Weight 327.53 g/mol
Molecular Formula C21H29NS
Exact Mass 327.202071 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9kMSMpGLnxn
Name 3,7-DIMETHYL-2-THIOMETHYL-9-(2',6',6'-TRIMETHYL-1'-CYCLOHEXEN-1'-YL)-2,4,6,8-NONATETRAENENITRILE
Compound Number 22
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H29NS
InChI InChI=1S/C21H29NS/c1-16(9-7-10-18(3)20(15-22)23-6)12-13-19-17(2)11-8-14-21(19,4)5/h7,9-10,12-13H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,20-18+
InChIKey CNNNQQJHOTZCBB-DSBINTTESA-N
Literature Reference Author P.J.E.VERDEGEM,M.C.F.MONNEE,J.LUGTENBURG
Literature Reference Citation J.ORG.CHEM.,66,1269(2001)
Literature Reference DOI 10.1021/jo0009595
Molecular Weight 327.528 g/mol
Solvent CDCl3
Source File Reference UWLU26142