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3-Trifluoromethylbenzoic acid, octadecyl ester

View entire compound with spectra: 1 NMR

3-Trifluoromethylbenzoic acid, octadecyl ester
SpectraBase Compound ID Bit6ALTCZ2l
InChI InChI=1S/C26H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-25(30)23-19-18-20-24(22-23)26(27,28)29/h18-20,22H,2-17,21H2,1H3
InChIKey MZTIHOCONHOYEH-UHFFFAOYSA-N
Mol Weight 442.6 g/mol
Molecular Formula C26H41F3O2
Exact Mass 442.305865 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4JIv7mMicSN
Name 3-Trifluoromethylbenzoic acid, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.305865047 u
Formula C26H41F3O2
InChI InChI=1S/C26H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-25(30)23-19-18-20-24(22-23)26(27,28)29/h18-20,22H,2-17,21H2,1H3
InChIKey MZTIHOCONHOYEH-UHFFFAOYSA-N
Molecular Weight 442.607 g/mol
SMILES C(CCCCCCCCCC)CCCCCCCOC(=O)C1=CC=CC(=C1)C(F)(F)F