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Sebacic acid, hexadecyl 3-methylbutyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, hexadecyl 3-methylbutyl ester
SpectraBase Compound ID EBlyueniYLA
InChI InChI=1S/C31H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-27-34-30(32)24-21-18-15-16-19-22-25-31(33)35-28-26-29(2)3/h29H,4-28H2,1-3H3
InChIKey IRWXJMQXGMKHFP-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 Ja4OtT1haaB
Name Sebacic acid, hexadecyl 3-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/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-27-34-30(32)24-21-18-15-16-19-22-25-31(33)35-28-26-29(2)3/h29H,4-28H2,1-3H3
InChIKey IRWXJMQXGMKHFP-UHFFFAOYSA-N
Molecular Weight 496.817 g/mol
SMILES C(CCCCCC(OCCC(C)C)=O)CCC(OCCCCCCCCCCCCCCCC)=O