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Fumaric acid, 3-phenylpropyl tridec-2-yn-1-yl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 3-phenylpropyl tridec-2-yn-1-yl ester
SpectraBase Compound ID DBaZfUKQ9Th
InChI InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18,20-21H,2-10,16,19,22-23H2,1H3/b21-20+
InChIKey UVRMUMLPAFYPES-QZQOTICOSA-N
Mol Weight 412.6 g/mol
Molecular Formula C26H36O4
Exact Mass 412.26136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LbZ83Q9C3GA
Name Fumaric acid, 3-phenylpropyl tridec-2-yn-1-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 412.261359635 u
Formula C26H36O4
InChI InChI=1S/C26H36O4/c1-2-3-4-5-6-7-8-9-10-11-15-22-29-25(27)20-21-26(28)30-23-16-19-24-17-13-12-14-18-24/h12-14,17-18,20-21H,2-10,16,19,22-23H2,1H3/b21-20+
InChIKey UVRMUMLPAFYPES-QZQOTICOSA-N
Molecular Weight 412.570 g/mol
SMILES C(\C=C\C(OCC#CCCCCCCCCCC)=O)(OCCCC1=CC=CC=C1)=O