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Fumaric acid, 1-adamantylmethyl decyl ester

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

Fumaric acid, 1-adamantylmethyl decyl ester
SpectraBase Compound ID 1TiHCzfuVXo
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-12-28-23(26)10-11-24(27)29-19-25-16-20-13-21(17-25)15-22(14-20)18-25/h10-11,20-22H,2-9,12-19H2,1H3/b11-10+/t20-,21+,22-,25-
InChIKey LTRSOBBZSGGFDE-SASPFIKBSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ELWcpG498M7
Name Fumaric acid, 1-adamantylmethyl decyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-12-28-23(26)10-11-24(27)29-19-25-16-20-13-21(17-25)15-22(14-20)18-25/h10-11,20-22H,2-9,12-19H2,1H3/b11-10+/t20-,21+,22-,25-
InChIKey LTRSOBBZSGGFDE-SASPFIKBSA-N
Molecular Weight 404.591 g/mol
SMILES [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])COC(\C=C\C(OCCCCCCCCCC)=O)=O)[H]