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Isophthalic acid, pentyl tridec-2-ynyl ester

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

Isophthalic acid, pentyl tridec-2-ynyl ester
SpectraBase Compound ID 36KTjRwgtPA
InChI InChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h17-19,22H,3-13,15,20-21H2,1-2H3
InChIKey QZPNOOOSVJECST-UHFFFAOYSA-N
Mol Weight 414.6 g/mol
Molecular Formula C26H38O4
Exact Mass 414.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KT9TcUQKcIf
Name Isophthalic acid, pentyl tridec-2-ynyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.277009700 u
Formula C26H38O4
InChI InChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h17-19,22H,3-13,15,20-21H2,1-2H3
InChIKey QZPNOOOSVJECST-UHFFFAOYSA-N
Molecular Weight 414.586 g/mol
SMILES C1=CC=C(C=C1C(OCC#CCCCCCCCCCC)=O)C(OCCCCC)=O