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Fumaric acid, eicosyl 2-heptyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, eicosyl 2-heptyl ester
SpectraBase Compound ID INscKVOD5a8
InChI InChI=1S/C31H58O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-34-30(32)26-27-31(33)35-29(3)25-23-7-5-2/h26-27,29H,4-25,28H2,1-3H3/b27-26+
InChIKey LBGLXKYEEDVSHX-CYYJNZCTSA-N
Mol Weight 494.8 g/mol
Molecular Formula C31H58O4
Exact Mass 494.43351 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 91mnIRDKFle
Name Fumaric acid, eicosyl 2-heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 494.433510344 u
Formula C31H58O4
InChI InChI=1S/C31H58O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-34-30(32)26-27-31(33)35-29(3)25-23-7-5-2/h26-27,29H,4-25,28H2,1-3H3/b27-26+
InChIKey LBGLXKYEEDVSHX-CYYJNZCTSA-N
Molecular Weight 494.801 g/mol
SMILES C(OC(C)CCCCC)(\C=C\C(OCCCCCCCCCCCCCCCCCCCC)=O)=O