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4-Fluorosalicylic acid, isopentyl ester

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

4-Fluorosalicylic acid, isopentyl ester
SpectraBase Compound ID 9kmSRsfIhHz
InChI InChI=1S/C12H15FO3/c1-8(2)5-6-16-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8,14H,5-6H2,1-2H3
InChIKey GCMHFAJNMKDLKT-UHFFFAOYSA-N
Mol Weight 226.25 g/mol
Molecular Formula C12H15FO3
Exact Mass 226.100523 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID JgFnRDaHH1D
Name 4-Fluorosalicylic acid, isopentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.100522503 u
Formula C12H15FO3
InChI InChI=1S/C12H15FO3/c1-8(2)5-6-16-12(15)10-4-3-9(13)7-11(10)14/h3-4,7-8,14H,5-6H2,1-2H3
InChIKey GCMHFAJNMKDLKT-UHFFFAOYSA-N
Molecular Weight 226.247 g/mol
SMILES OC=1C=C(F)C=CC1C(=O)OCCC(C)C
Spectrum/Structure Validation Score (Raman) 0.714175