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Sebacic acid, hexadecyl oct-3-yl ester

View entire compound with spectra: 1 NMR

Sebacic acid, hexadecyl oct-3-yl ester
SpectraBase Compound ID CrIgj72ydbc
InChI InChI=1S/C34H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-20-23-27-31-37-33(35)29-25-21-18-19-22-26-30-34(36)38-32(6-3)28-24-8-5-2/h32H,4-31H2,1-3H3
InChIKey XPEDMVIWNHHRTA-UHFFFAOYSA-N
Mol Weight 538.9 g/mol
Molecular Formula C34H66O4
Exact Mass 538.496111 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 458yic8DBb0
Name Sebacic acid, hexadecyl oct-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 538.496110601 u
Formula C34H66O4
InChI InChI=1S/C34H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-20-23-27-31-37-33(35)29-25-21-18-19-22-26-30-34(36)38-32(6-3)28-24-8-5-2/h32H,4-31H2,1-3H3
InChIKey XPEDMVIWNHHRTA-UHFFFAOYSA-N
Molecular Weight 538.898 g/mol
SMILES C(CCCCCCCC(OC(CCCCC)CC)=O)C(OCCCCCCCCCCCCCCCC)=O