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Trans-(3-trifluoromethyl)cinnamin acid, heptadecyl ester

View entire compound with spectra: 1 NMR

Trans-(3-trifluoromethyl)cinnamin acid, heptadecyl ester
SpectraBase Compound ID HjgbcWXC72C
InChI InChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKey PJHBINDYCZVCPL-QZQOTICOSA-N
Mol Weight 454.6 g/mol
Molecular Formula C27H41F3O2
Exact Mass 454.305865 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2Id8r5bSRc8
Name Trans-(3-trifluoromethyl)cinnamin acid, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 454.305865047 u
Formula C27H41F3O2
InChI InChI=1S/C27H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-32-26(31)21-20-24-18-17-19-25(23-24)27(28,29)30/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKey PJHBINDYCZVCPL-QZQOTICOSA-N
Molecular Weight 454.618 g/mol
SMILES C(OCCCCCCCCCCCCCCCCC)(=O)\C=C\C1=CC(C(F)(F)F)=CC=C1