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Fumaric acid, 3-fluorophenyl heptadecyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 3-fluorophenyl heptadecyl ester
SpectraBase Compound ID BXqAWQrqL1R
InChI InChI=1S/C27H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-26(29)20-21-27(30)32-25-19-17-18-24(28)23-25/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKey WPEAWKLTEDUGMX-QZQOTICOSA-N
Mol Weight 448.6 g/mol
Molecular Formula C27H41FO4
Exact Mass 448.298888 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GNo3i0tklWU
Name Fumaric acid, 3-fluorophenyl heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 448.298887959 u
Formula C27H41FO4
InChI InChI=1S/C27H41FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-31-26(29)20-21-27(30)32-25-19-17-18-24(28)23-25/h17-21,23H,2-16,22H2,1H3/b21-20+
InChIKey WPEAWKLTEDUGMX-QZQOTICOSA-N
Molecular Weight 448.619 g/mol
SMILES C(OC1=CC=CC(=C1)F)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O