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Terephthalic acid, 2-fluorobenzyl pentyl ester

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

Terephthalic acid, 2-fluorobenzyl pentyl ester
SpectraBase Compound ID 7oHGvy9QjvW
InChI InChI=1S/C20H21FO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey XXGWLMQAWQJMJR-UHFFFAOYSA-N
Mol Weight 344.38 g/mol
Molecular Formula C20H21FO4
Exact Mass 344.142387 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2tvCgslA4pP
Name Terephthalic acid, 2-fluorobenzyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 344.142387315 u
Formula C20H21FO4
InChI InChI=1S/C20H21FO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey XXGWLMQAWQJMJR-UHFFFAOYSA-N
Molecular Weight 344.382 g/mol
SMILES C1=CC(=CC=C1C(OCC1=C(C=CC=C1)F)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.896569