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Isonipecotic acid, N-(4-methylbenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-methylbenzoyl)-, tridecyl ester
SpectraBase Compound ID IjqpLDJ8a3c
InChI InChI=1S/C27H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-22-31-27(30)25-18-20-28(21-19-25)26(29)24-16-14-23(2)15-17-24/h14-17,25H,3-13,18-22H2,1-2H3
InChIKey BGUPHEYBUSOKEN-UHFFFAOYSA-N
Mol Weight 429.6 g/mol
Molecular Formula C27H43NO3
Exact Mass 429.324294 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E1WlkhPcBdG
Name Isonipecotic acid, N-(4-methylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 429.324294246 u
Formula C27H43NO3
InChI InChI=1S/C27H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-22-31-27(30)25-18-20-28(21-19-25)26(29)24-16-14-23(2)15-17-24/h14-17,25H,3-13,18-22H2,1-2H3
InChIKey BGUPHEYBUSOKEN-UHFFFAOYSA-N
Molecular Weight 429.645 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O