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2,4-Difluorobenzoic acid, hexyl ester

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2,4-Difluorobenzoic acid, hexyl ester
SpectraBase Compound ID GjbfwzKxwic
InChI InChI=1S/C13H16F2O2/c1-2-3-4-5-8-17-13(16)11-7-6-10(14)9-12(11)15/h6-7,9H,2-5,8H2,1H3
InChIKey AEUPDMGZGXUMRS-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 1YAhN63Sw2S
Name 2,4-Difluorobenzoic acid, hexyl 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/c1-2-3-4-5-8-17-13(16)11-7-6-10(14)9-12(11)15/h6-7,9H,2-5,8H2,1H3
InChIKey AEUPDMGZGXUMRS-UHFFFAOYSA-N
Molecular Weight 242.266 g/mol
SMILES C(COC(C1=C(C=C(C=C1)F)F)=O)CCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.884726