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Isophthalic acid, butyl 2-pentyl ester

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

Isophthalic acid, butyl 2-pentyl ester
SpectraBase Compound ID GO0N56teaqF
InChI InChI=1S/C17H24O4/c1-4-6-11-20-16(18)14-9-7-10-15(12-14)17(19)21-13(3)8-5-2/h7,9-10,12-13H,4-6,8,11H2,1-3H3
InChIKey WSEOZWFSQPPGLJ-UHFFFAOYSA-N
Mol Weight 292.38 g/mol
Molecular Formula C17H24O4
Exact Mass 292.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EEEr6kQGIpy
Name Isophthalic acid, butyl 2-pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 292.167459249 u
Formula C17H24O4
InChI InChI=1S/C17H24O4/c1-4-6-11-20-16(18)14-9-7-10-15(12-14)17(19)21-13(3)8-5-2/h7,9-10,12-13H,4-6,8,11H2,1-3H3
InChIKey WSEOZWFSQPPGLJ-UHFFFAOYSA-N
SMILES CCCCOC(C=1C=C(C(OC(CCC)C)=O)C=CC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.96692