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Isophthalic acid, hexyl hex-2-yl ester

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Isophthalic acid, hexyl hex-2-yl ester
SpectraBase Compound ID 1rVucDN44Fs
InChI InChI=1S/C20H30O4/c1-4-6-8-9-14-23-19(21)17-12-10-13-18(15-17)20(22)24-16(3)11-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3
InChIKey CKKFNEJBUHJVCK-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 1vjCFsmJeIq
Name Isophthalic acid, hexyl hex-2-yl 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/c1-4-6-8-9-14-23-19(21)17-12-10-13-18(15-17)20(22)24-16(3)11-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3
InChIKey CKKFNEJBUHJVCK-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C1=C(C=CC=C1C(OC(CCCC)C)=O)C(=O)OCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934115