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Isophthalic acid, monoamide, N-butyl-, butyl ester

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Isophthalic acid, monoamide, N-butyl-, butyl ester
SpectraBase Compound ID 9J1uqv0w9Hz
InChI InChI=1S/C16H23NO3/c1-3-5-10-17-15(18)13-8-7-9-14(12-13)16(19)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,18)
InChIKey CDXYABZLCLUGNY-UHFFFAOYSA-N
Mol Weight 277.36 g/mol
Molecular Formula C16H23NO3
Exact Mass 277.167794 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2g3d2OLYmgI
Name Isophthalic acid, monoamide, N-butyl-, butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 277.167793602 u
Formula C16H23NO3
InChI InChI=1S/C16H23NO3/c1-3-5-10-17-15(18)13-8-7-9-14(12-13)16(19)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,17,18)
InChIKey CDXYABZLCLUGNY-UHFFFAOYSA-N
SMILES C1(=CC(=CC=C1)C(NCCCC)=O)C(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.858401