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Methyl vanillate, pentafluoropropionate

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

Methyl vanillate, pentafluoropropionate
SpectraBase Compound ID DlLqikeADpJ
InChI InChI=1S/C12H9F5O5/c1-20-8-5-6(9(18)21-2)3-4-7(8)22-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3
InChIKey NQKCASWFSLPWEN-UHFFFAOYSA-N
Mol Weight 328.19 g/mol
Molecular Formula C12H9F5O5
Exact Mass 328.037014 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3VHOVBhaKly
Name Methyl vanillate, pentafluoropropionate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 328.037014200 u
Formula C12H9F5O5
InChI InChI=1S/C12H9F5O5/c1-20-8-5-6(9(18)21-2)3-4-7(8)22-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3
InChIKey NQKCASWFSLPWEN-UHFFFAOYSA-N
Molecular Weight 328.191 g/mol
SMILES C(C1=CC(OC)=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.969439