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4-Fluorobenzoic acid, 2-methylpentyl ester

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

4-Fluorobenzoic acid, 2-methylpentyl ester
SpectraBase Compound ID 9vvC736gogb
InChI InChI=1S/C13H17FO2/c1-3-4-10(2)9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKey CATGJDSHTUTNBU-UHFFFAOYSA-N
Mol Weight 224.28 g/mol
Molecular Formula C13H17FO2
Exact Mass 224.121258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5yEldV7Qigl
Name 4-Fluorobenzoic acid, 2-methylpentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.121257948 u
Formula C13H17FO2
InChI InChI=1S/C13H17FO2/c1-3-4-10(2)9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKey CATGJDSHTUTNBU-UHFFFAOYSA-N
Molecular Weight 224.275 g/mol
SMILES C1(=CC=C(C=C1)F)C(=O)OCC(CCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.93137