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Terephthalic acid, but-3-enyl isohexyl ester

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

Terephthalic acid, but-3-enyl isohexyl ester
SpectraBase Compound ID Ivx6KfmHdOC
InChI InChI=1S/C18H24O4/c1-4-5-12-21-17(19)15-8-10-16(11-9-15)18(20)22-13-6-7-14(2)3/h4,8-11,14H,1,5-7,12-13H2,2-3H3
InChIKey OSVOEMIYDBWRKS-UHFFFAOYSA-N
Mol Weight 304.39 g/mol
Molecular Formula C18H24O4
Exact Mass 304.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AGD1YIoTSjH
Name Terephthalic acid, but-3-enyl isohexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 304.167459249 u
Formula C18H24O4
InChI InChI=1S/C18H24O4/c1-4-5-12-21-17(19)15-8-10-16(11-9-15)18(20)22-13-6-7-14(2)3/h4,8-11,14H,1,5-7,12-13H2,2-3H3
InChIKey OSVOEMIYDBWRKS-UHFFFAOYSA-N
SMILES C1(=CC=C(C=C1)C(OCCCC(C)C)=O)C(OCCC=C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.950233