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

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

Fumaric acid, 2-octyl tridec-2-yn-1-yl ester
SpectraBase Compound ID HhTKDt7mEJT
InChI InChI=1S/C25H42O4/c1-4-6-8-10-11-12-13-14-15-16-18-22-28-24(26)20-21-25(27)29-23(3)19-17-9-7-5-2/h20-21,23H,4-15,17,19,22H2,1-3H3/b21-20+
InChIKey QKQPEZIKBVGYQM-QZQOTICOSA-N
Mol Weight 406.6 g/mol
Molecular Formula C25H42O4
Exact Mass 406.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4l9yMGnu5Q9
Name Fumaric acid, 2-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 406.308309828 u
Formula C25H42O4
InChI InChI=1S/C25H42O4/c1-4-6-8-10-11-12-13-14-15-16-18-22-28-24(26)20-21-25(27)29-23(3)19-17-9-7-5-2/h20-21,23H,4-15,17,19,22H2,1-3H3/b21-20+
InChIKey QKQPEZIKBVGYQM-QZQOTICOSA-N
Molecular Weight 406.607 g/mol
SMILES C(\C=C\C(OCC#CCCCCCCCCCC)=O)(OC(CCCCCC)C)=O