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Terephthalic acid, di(4-heptyl) ester

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

Terephthalic acid, di(4-heptyl) ester
SpectraBase Compound ID 9ANEQmID4pW
InChI InChI=1S/C22H34O4/c1-5-9-19(10-6-2)25-21(23)17-13-15-18(16-14-17)22(24)26-20(11-7-3)12-8-4/h13-16,19-20H,5-12H2,1-4H3
InChIKey RLYGDUDGILMSMV-UHFFFAOYSA-N
Mol Weight 362.5 g/mol
Molecular Formula C22H34O4
Exact Mass 362.24571 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1LHKCYc8HPx
Name Terephthalic acid, di(4-heptyl) ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 362.245709571 u
Formula C22H34O4
InChI InChI=1S/C22H34O4/c1-5-9-19(10-6-2)25-21(23)17-13-15-18(16-14-17)22(24)26-20(11-7-3)12-8-4/h13-16,19-20H,5-12H2,1-4H3
InChIKey RLYGDUDGILMSMV-UHFFFAOYSA-N
Molecular Weight 362.510 g/mol
SMILES C1=C(C=CC(=C1)C(OC(CCC)CCC)=O)C(OC(CCC)CCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.953933