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4-Trifluoromethylbenzoic acid, 2-methylbutyl ester

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

4-Trifluoromethylbenzoic acid, 2-methylbutyl ester
SpectraBase Compound ID 1JwHaFNW0s8
InChI InChI=1S/C13H15F3O2/c1-3-9(2)8-18-12(17)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3
InChIKey FMIFLSVRXWMDJD-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 2yrZIcbBgmQ
Name 4-Trifluoromethylbenzoic acid, 2-methylbutyl 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/c1-3-9(2)8-18-12(17)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3
InChIKey FMIFLSVRXWMDJD-UHFFFAOYSA-N
Molecular Weight 260.256 g/mol
SMILES C(CC)(COC(C=1C=CC(C(F)(F)F)=CC1)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924812