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Fumaric acid, heptadecyl 2-methylpentyl ester

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

Fumaric acid, heptadecyl 2-methylpentyl ester
SpectraBase Compound ID 8QXz1UVb06m
InChI InChI=1S/C27H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)21-22-27(29)31-24-25(3)20-5-2/h21-22,25H,4-20,23-24H2,1-3H3/b22-21+
InChIKey JQULJTCVQUBISS-QURGRASLSA-N
Mol Weight 438.7 g/mol
Molecular Formula C27H50O4
Exact Mass 438.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JYO6rFCjfa5
Name Fumaric acid, heptadecyl 2-methylpentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.370910086 u
Formula C27H50O4
InChI InChI=1S/C27H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)21-22-27(29)31-24-25(3)20-5-2/h21-22,25H,4-20,23-24H2,1-3H3/b22-21+
InChIKey JQULJTCVQUBISS-QURGRASLSA-N
Molecular Weight 438.693 g/mol
SMILES C(OCC(C)CCC)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O