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Sebacic acid, decyl tridec-2-ynyl ester

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

Sebacic acid, decyl tridec-2-ynyl ester
SpectraBase Compound ID ItHC98E4jGm
InChI InChI=1S/C33H60O4/c1-3-5-7-9-11-13-14-15-19-23-27-31-37-33(35)29-25-21-17-16-20-24-28-32(34)36-30-26-22-18-12-10-8-6-4-2/h3-22,24-26,28-31H2,1-2H3
InChIKey AAXMBXMUZBJKEB-UHFFFAOYSA-N
Mol Weight 520.8 g/mol
Molecular Formula C33H60O4
Exact Mass 520.44916 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FlOi2IcEgcg
Name Sebacic acid, decyl tridec-2-ynyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 520.449160408 u
Formula C33H60O4
InChI InChI=1S/C33H60O4/c1-3-5-7-9-11-13-14-15-19-23-27-31-37-33(35)29-25-21-17-16-20-24-28-32(34)36-30-26-22-18-12-10-8-6-4-2/h3-22,24-26,28-31H2,1-2H3
InChIKey AAXMBXMUZBJKEB-UHFFFAOYSA-N
Molecular Weight 520.839 g/mol
SMILES C(CCC#CCOC(CCCCCCCCC(OCCCCCCCCCC)=O)=O)CCCCCCC