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Fumaric acid, 3-heptyl hexadecyl ester

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

Fumaric acid, 3-heptyl hexadecyl ester
SpectraBase Compound ID 2NilgW2DQCD
InChI InChI=1S/C27H50O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-30-26(28)22-23-27(29)31-25(6-3)21-8-5-2/h22-23,25H,4-21,24H2,1-3H3/b23-22+
InChIKey XKLXSCDODPWNME-GHVJWSGMSA-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 H2PdNEmurg8
Name Fumaric acid, 3-heptyl hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.370910086 u
Formula C27H50O4
InChI InChI=1S/C27H50O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-24-30-26(28)22-23-27(29)31-25(6-3)21-8-5-2/h22-23,25H,4-21,24H2,1-3H3/b23-22+
InChIKey XKLXSCDODPWNME-GHVJWSGMSA-N
Molecular Weight 438.693 g/mol
SMILES C(OC(CC)CCCC)(\C=C\C(OCCCCCCCCCCCCCCCC)=O)=O