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Fumaric acid, hexadecyl 4-octyl ester

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Fumaric acid, hexadecyl 4-octyl ester
SpectraBase Compound ID 8vyyjoH2sIU
InChI InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-25-31-27(29)23-24-28(30)32-26(21-6-3)22-8-5-2/h23-24,26H,4-22,25H2,1-3H3/b24-23+
InChIKey LFUSIKIGGJICNS-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 55Zc7SQ54wp
Name Fumaric acid, hexadecyl 4-octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.386560150 u
Formula C28H52O4
InChI InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-25-31-27(29)23-24-28(30)32-26(21-6-3)22-8-5-2/h23-24,26H,4-22,25H2,1-3H3/b24-23+
InChIKey LFUSIKIGGJICNS-WCWDXBQESA-N
Molecular Weight 452.720 g/mol
SMILES C(CCCCCCCOC(\C=C\C(OC(CCCC)CCC)=O)=O)CCCCCCCC