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Isonipecotic acid, N-(3-methylbutyryl)-, hexadecyl ester

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

Isonipecotic acid, N-(3-methylbutyryl)-, hexadecyl ester
SpectraBase Compound ID 9bNQWV3qnGN
InChI InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)25-18-20-28(21-19-25)26(29)23-24(2)3/h24-25H,4-23H2,1-3H3
InChIKey OBOFWDUNCIRFIH-UHFFFAOYSA-N
Mol Weight 437.7 g/mol
Molecular Formula C27H51NO3
Exact Mass 437.386895 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JeH4Y4ydOUn
Name Isonipecotic acid, N-(3-methylbutyryl)-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 437.386894503 u
Formula C27H51NO3
InChI InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)25-18-20-28(21-19-25)26(29)23-24(2)3/h24-25H,4-23H2,1-3H3
InChIKey OBOFWDUNCIRFIH-UHFFFAOYSA-N
Molecular Weight 437.709 g/mol
SMILES CC(CC(N1CCC(C(OCCCCCCCCCCCCCCCC)=O)CC1)=O)C