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Terephthalic acid, heptyl 2-methylbutyl ester

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

Terephthalic acid, heptyl 2-methylbutyl ester
SpectraBase Compound ID AyGp4TrJEcD
InChI InChI=1S/C20H30O4/c1-4-6-7-8-9-14-23-19(21)17-10-12-18(13-11-17)20(22)24-15-16(3)5-2/h10-13,16H,4-9,14-15H2,1-3H3
InChIKey LFMKOFSJHLKCHL-UHFFFAOYSA-N
Mol Weight 334.46 g/mol
Molecular Formula C20H30O4
Exact Mass 334.214409 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3LhLoDpS46i
Name Terephthalic acid, heptyl 2-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.214409442 u
Formula C20H30O4
InChI InChI=1S/C20H30O4/c1-4-6-7-8-9-14-23-19(21)17-10-12-18(13-11-17)20(22)24-15-16(3)5-2/h10-13,16H,4-9,14-15H2,1-3H3
InChIKey LFMKOFSJHLKCHL-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C(COC(C1=CC=C(C=C1)C(OCCCCCCC)=O)=O)(CC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.887316