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Phthalic acid, 2-methylbutyl octyl ester

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

Phthalic acid, 2-methylbutyl octyl ester
SpectraBase Compound ID 6uHVl0WJKQL
InChI InChI=1S/C21H32O4/c1-4-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(3)5-2/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3
InChIKey UMLKZWGWTJVSNH-UHFFFAOYSA-N
Mol Weight 348.5 g/mol
Molecular Formula C21H32O4
Exact Mass 348.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID D26xkMNgJLy
Name Phthalic acid, 2-methylbutyl octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.230059506 u
Formula C21H32O4
InChI InChI=1S/C21H32O4/c1-4-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(3)5-2/h10-11,13-14,17H,4-9,12,15-16H2,1-3H3
InChIKey UMLKZWGWTJVSNH-UHFFFAOYSA-N
Molecular Weight 348.483 g/mol
SMILES CCCCCCCCOC(C1=C(C=CC=C1)C(OCC(CC)C)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.828443