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

View entire compound with spectra: 1 NMR

Phthalic acid, octyl tridec-2-yn-1-yl ester
SpectraBase Compound ID LKHJmVYbpvj
InChI InChI=1S/C29H44O4/c1-3-5-7-9-11-12-13-14-15-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-16-10-8-6-4-2/h18-19,22-23H,3-16,20,24-25H2,1-2H3
InChIKey KIQLKDLCTZECTI-UHFFFAOYSA-N
Mol Weight 456.7 g/mol
Molecular Formula C29H44O4
Exact Mass 456.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7qxIN336fQb
Name Phthalic acid, octyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.323959893 u
Formula C29H44O4
InChI InChI=1S/C29H44O4/c1-3-5-7-9-11-12-13-14-15-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-16-10-8-6-4-2/h18-19,22-23H,3-16,20,24-25H2,1-2H3
InChIKey KIQLKDLCTZECTI-UHFFFAOYSA-N
Molecular Weight 456.667 g/mol
SMILES CCCCCCCCOC(C1=C(C=CC=C1)C(OCC#CCCCCCCCCCC)=O)=O