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Acetoisovanillone, heptafluorobutyrate

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

Acetoisovanillone, heptafluorobutyrate
SpectraBase Compound ID 5jD3y1Ol7wC
InChI InChI=1S/C13H9F7O4/c1-6(21)7-3-4-8(23-2)9(5-7)24-10(22)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3
InChIKey QGOVCQLLEFRRRN-UHFFFAOYSA-N
Mol Weight 362.2 g/mol
Molecular Formula C13H9F7O4
Exact Mass 362.038906 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DtQZN1g7ieN
Name Acetoisovanillone, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 362.038905907 u
Formula C13H9F7O4
InChI InChI=1S/C13H9F7O4/c1-6(21)7-3-4-8(23-2)9(5-7)24-10(22)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3
InChIKey QGOVCQLLEFRRRN-UHFFFAOYSA-N
Molecular Weight 362.200 g/mol
SMILES C(C)(=O)C1=CC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C(C=C1)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.85212