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Adipic acid, 2-(1-adamantyl)ethyl octyl ester

View entire compound with spectra: 1 NMR

Adipic acid, 2-(1-adamantyl)ethyl octyl ester
SpectraBase Compound ID 68HIsackzxj
InChI InChI=1S/C26H44O4/c1-2-3-4-5-6-9-13-29-24(27)10-7-8-11-25(28)30-14-12-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-23H,2-20H2,1H3/t21-,22+,23-,26+
InChIKey FTZDMLXMWLVELL-RKZVCOBQSA-N
Mol Weight 420.6 g/mol
Molecular Formula C26H44O4
Exact Mass 420.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lu9FImYAGxd
Name Adipic acid, 2-(1-adamantyl)ethyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 420.323959893 u
Formula C26H44O4
InChI InChI=1S/C26H44O4/c1-2-3-4-5-6-9-13-29-24(27)10-7-8-11-25(28)30-14-12-26-18-21-15-22(19-26)17-23(16-21)20-26/h21-23H,2-20H2,1H3/t21-,22+,23-,26+
InChIKey FTZDMLXMWLVELL-RKZVCOBQSA-N
Molecular Weight 420.634 g/mol
SMILES C(CC(=O)OCCC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])CCC(OCCCCCCCC)=O