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Terephthalic acid, 2-decyl decyl ester

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

Terephthalic acid, 2-decyl decyl ester
SpectraBase Compound ID LpZt7suzNdU
InChI InChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-17-23-31-27(29)25-19-21-26(22-20-25)28(30)32-24(3)18-16-14-11-9-7-5-2/h19-22,24H,4-18,23H2,1-3H3
InChIKey KZTRLSMJIMUYRS-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BrN2LOoZxbQ
Name Terephthalic acid, 2-decyl decyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-17-23-31-27(29)25-19-21-26(22-20-25)28(30)32-24(3)18-16-14-11-9-7-5-2/h19-22,24H,4-18,23H2,1-3H3
InChIKey KZTRLSMJIMUYRS-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=CC(=CC=C1C(OCCCCCCCCCC)=O)C(OC(CCCCCCCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954331