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Sebacic acid, heptadecyl oct-3-yl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptadecyl oct-3-yl ester
SpectraBase Compound ID JRJIv6AWVGO
InChI InChI=1S/C35H68O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-24-28-32-38-34(36)30-26-22-19-20-23-27-31-35(37)39-33(6-3)29-25-8-5-2/h33H,4-32H2,1-3H3
InChIKey SZNNMNOHVUFBQT-UHFFFAOYSA-N
Mol Weight 552.9 g/mol
Molecular Formula C35H68O4
Exact Mass 552.511761 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6TwCCA6YdaM
Name Sebacic acid, heptadecyl oct-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.511760666 u
Formula C35H68O4
InChI InChI=1S/C35H68O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-24-28-32-38-34(36)30-26-22-19-20-23-27-31-35(37)39-33(6-3)29-25-8-5-2/h33H,4-32H2,1-3H3
InChIKey SZNNMNOHVUFBQT-UHFFFAOYSA-N
Molecular Weight 552.925 g/mol
SMILES C(CCCCCCCC(OC(CCCCC)CC)=O)C(OCCCCCCCCCCCCCCCCC)=O