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Isophthalic acid, monoamide, N-(2-ethylhexyl)-, isobutyl ester

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

Isophthalic acid, monoamide, N-(2-ethylhexyl)-, isobutyl ester
SpectraBase Compound ID D0M5NWLu7gK
InChI InChI=1S/C20H31NO3/c1-5-7-9-16(6-2)13-21-19(22)17-10-8-11-18(12-17)20(23)24-14-15(3)4/h8,10-12,15-16H,5-7,9,13-14H2,1-4H3,(H,21,22)
InChIKey SLRAPUFLUXRABC-UHFFFAOYSA-N
Mol Weight 333.47 g/mol
Molecular Formula C20H31NO3
Exact Mass 333.230394 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4u5KD6eiOPU
Name Isophthalic acid, monoamide, N-(2-ethylhexyl)-, isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 333.230393859 u
Formula C20H31NO3
InChI InChI=1S/C20H31NO3/c1-5-7-9-16(6-2)13-21-19(22)17-10-8-11-18(12-17)20(23)24-14-15(3)4/h8,10-12,15-16H,5-7,9,13-14H2,1-4H3,(H,21,22)
InChIKey SLRAPUFLUXRABC-UHFFFAOYSA-N
Molecular Weight 333.472 g/mol
SMILES C(C1=CC(=CC=C1)C(NCC(CCCC)CC)=O)(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.893712