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Sebacic acid, hexadecyl 2-methylbutyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, hexadecyl 2-methylbutyl ester
SpectraBase Compound ID 4QZmTRds0HQ
InChI InChI=1S/C31H60O4/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-24-27-34-30(32)25-22-19-16-17-20-23-26-31(33)35-28-29(3)5-2/h29H,4-28H2,1-3H3
InChIKey RLXSKKCKWRHQHT-UHFFFAOYSA-N
Mol Weight 496.8 g/mol
Molecular Formula C31H60O4
Exact Mass 496.44916 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IViP71N2Bus
Name Sebacic acid, hexadecyl 2-methylbutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 496.449160408 u
Formula C31H60O4
InChI InChI=1S/C31H60O4/c1-4-6-7-8-9-10-11-12-13-14-15-18-21-24-27-34-30(32)25-22-19-16-17-20-23-26-31(33)35-28-29(3)5-2/h29H,4-28H2,1-3H3
InChIKey RLXSKKCKWRHQHT-UHFFFAOYSA-N
Molecular Weight 496.817 g/mol
SMILES C(CCCCCC(OCC(C)CC)=O)CCC(OCCCCCCCCCCCCCCCC)=O