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Phthalic acid, isohexyl tridec-2-yn-1-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, isohexyl tridec-2-yn-1-yl ester
SpectraBase Compound ID DwK5EjsGtQ8
InChI InChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-18-23(2)3/h14-15,19-20,23H,4-12,17-18,21-22H2,1-3H3
InChIKey QABQQVVKWVEOBI-UHFFFAOYSA-N
Mol Weight 428.6 g/mol
Molecular Formula C27H40O4
Exact Mass 428.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H8wnV8h9Ndb
Name Phthalic acid, isohexyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.292659764 u
Formula C27H40O4
InChI InChI=1S/C27H40O4/c1-4-5-6-7-8-9-10-11-12-13-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-18-23(2)3/h14-15,19-20,23H,4-12,17-18,21-22H2,1-3H3
InChIKey QABQQVVKWVEOBI-UHFFFAOYSA-N
Molecular Weight 428.613 g/mol
SMILES CC(C)CCCOC(C1=C(C=CC=C1)C(OCC#CCCCCCCCCCC)=O)=O