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Phthalic acid, 2-ethylbutyl undecyl ester

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

Phthalic acid, 2-ethylbutyl undecyl ester
SpectraBase Compound ID 2FlgIGg2w8h
InChI InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(5-2)6-3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKey PSTFGWMYXNCEAC-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HJhiC23uT1x
Name Phthalic acid, 2-ethylbutyl undecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(5-2)6-3/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKey PSTFGWMYXNCEAC-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=CC=CC(=C1C(=O)OCCCCCCCCCCC)C(OCC(CC)CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.840671