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Sebacic acid, tridec-2-ynyl undecyl ester

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

Sebacic acid, tridec-2-ynyl undecyl ester
SpectraBase Compound ID KKSd6xLUPgq
InChI InChI=1S/C34H62O4/c1-3-5-7-9-11-13-14-16-20-24-28-32-38-34(36)30-26-22-18-17-21-25-29-33(35)37-31-27-23-19-15-12-10-8-6-4-2/h3-23,25-27,29-32H2,1-2H3
InChIKey UWCSAZGZCKASOT-UHFFFAOYSA-N
Mol Weight 534.9 g/mol
Molecular Formula C34H62O4
Exact Mass 534.46481 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6VdgPLTKqOq
Name Sebacic acid, tridec-2-ynyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 534.464810472 u
Formula C34H62O4
InChI InChI=1S/C34H62O4/c1-3-5-7-9-11-13-14-16-20-24-28-32-38-34(36)30-26-22-18-17-21-25-29-33(35)37-31-27-23-19-15-12-10-8-6-4-2/h3-23,25-27,29-32H2,1-2H3
InChIKey UWCSAZGZCKASOT-UHFFFAOYSA-N
Molecular Weight 534.866 g/mol
SMILES C(CCC#CCOC(CCCCCCCCC(OCCCCCCCCCCC)=O)=O)CCCCCCC