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Sebacic acid, heptyl tridec-2-ynyl ester

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

Sebacic acid, heptyl tridec-2-ynyl ester
SpectraBase Compound ID EWxfsIzrjFm
InChI InChI=1S/C30H54O4/c1-3-5-7-9-10-11-12-13-16-20-24-28-34-30(32)26-22-18-15-14-17-21-25-29(31)33-27-23-19-8-6-4-2/h3-19,21-23,25-28H2,1-2H3
InChIKey KPPDNWJGGWFVCQ-UHFFFAOYSA-N
Mol Weight 478.8 g/mol
Molecular Formula C30H54O4
Exact Mass 478.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9LmB9Xb9rYG
Name Sebacic acid, heptyl tridec-2-ynyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 478.402210215 u
Formula C30H54O4
InChI InChI=1S/C30H54O4/c1-3-5-7-9-10-11-12-13-16-20-24-28-34-30(32)26-22-18-15-14-17-21-25-29(31)33-27-23-19-8-6-4-2/h3-19,21-23,25-28H2,1-2H3
InChIKey KPPDNWJGGWFVCQ-UHFFFAOYSA-N
Molecular Weight 478.758 g/mol
SMILES C(CCC#CCOC(CCCCCCCCC(OCCCCCCC)=O)=O)CCCCCCC