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Sebacic acid, cis-non-3-enyl isohexyl ester

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

Sebacic acid, cis-non-3-enyl isohexyl ester
SpectraBase Compound ID 9Pb3KXgDUmI
InChI InChI=1S/C25H46O4/c1-4-5-6-7-10-13-16-21-28-24(26)19-14-11-8-9-12-15-20-25(27)29-22-17-18-23(2)3/h10,13,23H,4-9,11-12,14-22H2,1-3H3/b13-10-
InChIKey XIJVFPKPYORUSU-RAXLEYEMSA-N
Mol Weight 410.6 g/mol
Molecular Formula C25H46O4
Exact Mass 410.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1OKvOQbup1A
Name Sebacic acid, cis-non-3-enyl isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.339609957 u
Formula C25H46O4
InChI InChI=1S/C25H46O4/c1-4-5-6-7-10-13-16-21-28-24(26)19-14-11-8-9-12-15-20-25(27)29-22-17-18-23(2)3/h10,13,23H,4-9,11-12,14-22H2,1-3H3/b13-10-
InChIKey XIJVFPKPYORUSU-RAXLEYEMSA-N
Molecular Weight 410.639 g/mol
SMILES C(CCCCCCCCC(OCC\C=C/CCCCC)=O)(OCCCC(C)C)=O