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3,4-Difluorobenzoic acid, 3-methylbutyl-2 ester

View entire compound with spectra: 1 FTIR

3,4-Difluorobenzoic acid, 3-methylbutyl-2 ester
SpectraBase Compound ID Lq5WWEMmIbK
InChI InChI=1S/C12H14F2O2/c1-7(2)8(3)16-12(15)9-4-5-10(13)11(14)6-9/h4-8H,1-3H3
InChIKey XDLUKGICAAUIHA-UHFFFAOYSA-N
Mol Weight 228.24 g/mol
Molecular Formula C12H14F2O2
Exact Mass 228.096186 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6FZci0kTzef
Name 3,4-Difluorobenzoic acid, 3-methylbutyl-2 ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 228.096186015 u
Formula C12H14F2O2
InChI InChI=1S/C12H14F2O2/c1-7(2)8(3)16-12(15)9-4-5-10(13)11(14)6-9/h4-8H,1-3H3
InChIKey XDLUKGICAAUIHA-UHFFFAOYSA-N
Molecular Weight 228.239 g/mol
SMILES C1=C(C=CC(=C1F)F)C(=O)OC(C(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91718