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Phthalic acid, 2-propylpentyl undecyl ester

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

Phthalic acid, 2-propylpentyl undecyl ester
SpectraBase Compound ID L1Df8dfWqCW
InChI InChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-23(17-5-2)18-6-3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3
InChIKey ZSUISHWGHYPCPM-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IZF2d2wz66w
Name Phthalic acid, 2-propylpentyl undecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-7-8-9-10-11-12-13-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-23(17-5-2)18-6-3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3
InChIKey ZSUISHWGHYPCPM-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C(C1=CC=CC=C1C(OCC(CCC)CCC)=O)(OCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.929136