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2,6-Difluoro-3-methylbenzoic acid, 2-pentyl ester

View entire compound with spectra: 1 FTIR

2,6-Difluoro-3-methylbenzoic acid, 2-pentyl ester
SpectraBase Compound ID DiBXqkCG1Ry
InChI InChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKey QCNOMFNXDSXBRC-UHFFFAOYSA-N
Mol Weight 242.27 g/mol
Molecular Formula C13H16F2O2
Exact Mass 242.111836 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4kPvF432Tt3
Name 2,6-Difluoro-3-methylbenzoic acid, 2-pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.111836079 u
Formula C13H16F2O2
InChI InChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKey QCNOMFNXDSXBRC-UHFFFAOYSA-N
Molecular Weight 242.266 g/mol
SMILES CCCC(OC(C1=C(C(=CC=C1F)C)F)=O)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.931567