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Isophthalic acid, 2-octyl octyl ester

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

Isophthalic acid, 2-octyl octyl ester
SpectraBase Compound ID FjAUSQOtZ6J
InChI InChI=1S/C24H38O4/c1-4-6-8-10-11-13-18-27-23(25)21-16-14-17-22(19-21)24(26)28-20(3)15-12-9-7-5-2/h14,16-17,19-20H,4-13,15,18H2,1-3H3
InChIKey FYWNPNJCLSMQPQ-UHFFFAOYSA-N
Mol Weight 390.6 g/mol
Molecular Formula C24H38O4
Exact Mass 390.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2GM9HDGodcM
Name Isophthalic acid, 2-octyl octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 390.277009700 u
Formula C24H38O4
InChI InChI=1S/C24H38O4/c1-4-6-8-10-11-13-18-27-23(25)21-16-14-17-22(19-21)24(26)28-20(3)15-12-9-7-5-2/h14,16-17,19-20H,4-13,15,18H2,1-3H3
InChIKey FYWNPNJCLSMQPQ-UHFFFAOYSA-N
Molecular Weight 390.564 g/mol
SMILES C1(=CC(=CC=C1)C(OCCCCCCCC)=O)C(OC(CCCCCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.944361