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3-Trifluoromethylbenzoic acid, hexadecyl ester

View entire compound with spectra: 1 NMR

3-Trifluoromethylbenzoic acid, hexadecyl ester
SpectraBase Compound ID FlEguInvC7O
InChI InChI=1S/C24H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-23(28)21-17-16-18-22(20-21)24(25,26)27/h16-18,20H,2-15,19H2,1H3
InChIKey JWVYSVIBSJQFCQ-UHFFFAOYSA-N
Mol Weight 414.6 g/mol
Molecular Formula C24H37F3O2
Exact Mass 414.274565 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4TCYlaabrpn
Name 3-Trifluoromethylbenzoic acid, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 414.274564918 u
Formula C24H37F3O2
InChI InChI=1S/C24H37F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-23(28)21-17-16-18-22(20-21)24(25,26)27/h16-18,20H,2-15,19H2,1H3
InChIKey JWVYSVIBSJQFCQ-UHFFFAOYSA-N
Molecular Weight 414.553 g/mol
SMILES C(CCCCCCCC)CCCCCCCOC(=O)C1=CC=CC(C(F)(F)F)=C1