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Fumaric acid, heptadecyl 3-heptyl ester

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

Fumaric acid, heptadecyl 3-heptyl ester
SpectraBase Compound ID 6i8gfplKQOP
InChI InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-27(29)23-24-28(30)32-26(6-3)22-8-5-2/h23-24,26H,4-22,25H2,1-3H3/b24-23+
InChIKey NKWXWIBOMQPQPM-WCWDXBQESA-N
Mol Weight 452.7 g/mol
Molecular Formula C28H52O4
Exact Mass 452.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HblTzyqAtE
Name Fumaric acid, heptadecyl 3-heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.386560150 u
Formula C28H52O4
InChI InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-27(29)23-24-28(30)32-26(6-3)22-8-5-2/h23-24,26H,4-22,25H2,1-3H3/b24-23+
InChIKey NKWXWIBOMQPQPM-WCWDXBQESA-N
Molecular Weight 452.720 g/mol
SMILES C(OC(CC)CCCC)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O