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(+)-bakuchiol, heptafluorobutyrate

View entire compound with spectra: 1 NMR

(+)-bakuchiol, heptafluorobutyrate
SpectraBase Compound ID HsGicPozhgT
InChI InChI=1S/C22H23F7O2/c1-5-19(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)31-18(30)20(23,24)21(25,26)22(27,28)29/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+
InChIKey VVPGVCKRRBHTFQ-WYMLVPIESA-N
Mol Weight 452.41 g/mol
Molecular Formula C22H23F7O2
Exact Mass 452.158627 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AVjBhHOmpk4
Name (+)-bakuchiol, heptafluorobutyrate
Comments Computed using HOSE algorithm
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Exact Mass 452.158627120 u
Formula C22H23F7O2
InChI InChI=1S/C22H23F7O2/c1-5-19(4,13-6-7-15(2)3)14-12-16-8-10-17(11-9-16)31-18(30)20(23,24)21(25,26)22(27,28)29/h5,7-12,14H,1,6,13H2,2-4H3/b14-12+
InChIKey VVPGVCKRRBHTFQ-WYMLVPIESA-N
Molecular Weight 452.413 g/mol
SMILES C(\C=C\C1=CC=C(C=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(CCC=C(C)C)(C=C)C