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Terephthalic acid, isobutyl 2,2,2-trifluoroethyl ester

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

Terephthalic acid, isobutyl 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 2nScmCcoLLE
InChI InChI=1S/C14H15F3O4/c1-9(2)7-20-12(18)10-3-5-11(6-4-10)13(19)21-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKey VEHMUKMFUJJRAV-UHFFFAOYSA-N
Mol Weight 304.27 g/mol
Molecular Formula C14H15F3O4
Exact Mass 304.092243 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ES4hiADkALl
Name Terephthalic acid, isobutyl 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 304.092243448 u
Formula C14H15F3O4
InChI InChI=1S/C14H15F3O4/c1-9(2)7-20-12(18)10-3-5-11(6-4-10)13(19)21-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKey VEHMUKMFUJJRAV-UHFFFAOYSA-N
Molecular Weight 304.265 g/mol
SMILES C1=CC(=CC=C1C(OCC(F)(F)F)=O)C(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.849668