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4-Butylbenzoic acid, 2,2,2-trifluoroethyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

4-Butylbenzoic acid, 2,2,2-trifluoroethyl ester
SpectraBase Compound ID GikUof6D3if
InChI InChI=1S/C13H15F3O2/c1-2-3-4-10-5-7-11(8-6-10)12(17)18-9-13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKey GNZQCYIEUYRQEF-UHFFFAOYSA-N
Mol Weight 260.26 g/mol
Molecular Formula C13H15F3O2
Exact Mass 260.102414 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CViZME7i8tP
Name 4-Butylbenzoic acid, 2,2,2-trifluoroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 260.102414210 u
Formula C13H15F3O2
InChI InChI=1S/C13H15F3O2/c1-2-3-4-10-5-7-11(8-6-10)12(17)18-9-13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKey GNZQCYIEUYRQEF-UHFFFAOYSA-N
Molecular Weight 260.256 g/mol
SMILES C1=CC(=CC=C1C(OCC(F)(F)F)=O)CCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.824468