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Vanillic acid, 2,2,3,4,4,4-hexafluorobutyl ester

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Vanillic acid, 2,2,3,4,4,4-hexafluorobutyl ester
SpectraBase Compound ID 11J118COhUN
InChI InChI=1S/C12H10F6O4/c1-21-8-4-6(2-3-7(8)19)9(20)22-5-11(14,15)10(13)12(16,17)18/h2-4,10,19H,5H2,1H3
InChIKey CMELPHUDOJTHOS-UHFFFAOYSA-N
Mol Weight 332.2 g/mol
Molecular Formula C12H10F6O4
Exact Mass 332.048328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FuRvVjE6fmi
Name Vanillic acid, 2,2,3,4,4,4-hexafluorobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.048327776 u
Formula C12H10F6O4
InChI InChI=1S/C12H10F6O4/c1-21-8-4-6(2-3-7(8)19)9(20)22-5-11(14,15)10(13)12(16,17)18/h2-4,10,19H,5H2,1H3
InChIKey CMELPHUDOJTHOS-UHFFFAOYSA-N
Molecular Weight 332.198 g/mol
SMILES C1(=CC(=C(C=C1)O)OC)C(OCC(C(F)C(F)(F)F)(F)F)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.96828