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Terephthalic acid, 3-hexyl isohexyl ester

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

Terephthalic acid, 3-hexyl isohexyl ester
SpectraBase Compound ID J4IT0AOY2AE
InChI InChI=1S/C20H30O4/c1-5-8-18(6-2)24-20(22)17-12-10-16(11-13-17)19(21)23-14-7-9-15(3)4/h10-13,15,18H,5-9,14H2,1-4H3
InChIKey KRFYQTJUVXBRRN-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 LySF28HnnsP
Name Terephthalic acid, 3-hexyl isohexyl 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/c1-5-8-18(6-2)24-20(22)17-12-10-16(11-13-17)19(21)23-14-7-9-15(3)4/h10-13,15,18H,5-9,14H2,1-4H3
InChIKey KRFYQTJUVXBRRN-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C1=CC(=CC=C1C(OCCCC(C)C)=O)C(OC(CCC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.962414