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2-Trifluoromethylbenzoic acid, 3-pentadecyl ester

View entire compound with spectra: 1 NMR

2-Trifluoromethylbenzoic acid, 3-pentadecyl ester
SpectraBase Compound ID isrvNZyhtZ
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)28-22(27)20-17-14-15-18-21(20)23(24,25)26/h14-15,17-19H,3-13,16H2,1-2H3
InChIKey XQJNZTNYIMQUTC-UHFFFAOYSA-N
Mol Weight 400.5 g/mol
Molecular Formula C23H35F3O2
Exact Mass 400.258915 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID xhAkwU8h4r
Name 2-Trifluoromethylbenzoic acid, 3-pentadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.258914854 u
Formula C23H35F3O2
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)28-22(27)20-17-14-15-18-21(20)23(24,25)26/h14-15,17-19H,3-13,16H2,1-2H3
InChIKey XQJNZTNYIMQUTC-UHFFFAOYSA-N
Molecular Weight 400.526 g/mol
SMILES C1=CC(C(OC(CC)CCCCCCCCCCCC)=O)=C(C=C1)C(F)(F)F