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4-Aminosalicylic acid, hexyl ester

View entire compound with spectra: 1 NMR, 2 FTIR, and 1 Raman

4-Aminosalicylic acid, hexyl ester
SpectraBase Compound ID 4TGq18VwjdS
InChI InChI=1S/C13H19NO3/c1-2-3-4-5-8-17-13(16)11-7-6-10(14)9-12(11)15/h6-7,9,15H,2-5,8,14H2,1H3
InChIKey XJJMSNTWBGVFGL-UHFFFAOYSA-N
Mol Weight 237.3 g/mol
Molecular Formula C13H19NO3
Exact Mass 237.136493 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 6tV9XeIZuJi
Name 4-Aminosalicylic acid, hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 237.136493473 u
Formula C13H19NO3
InChI InChI=1S/C13H19NO3/c1-2-3-4-5-8-17-13(16)11-7-6-10(14)9-12(11)15/h6-7,9,15H,2-5,8,14H2,1H3
InChIKey XJJMSNTWBGVFGL-UHFFFAOYSA-N
Molecular Weight 237.299 g/mol
SMILES NC1=CC=C(C(=C1)O)C(=O)OCCCCCC
Spectrum/Structure Validation Score (Raman) 0.826499