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

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

Isonipecotic acid, N-(3-methylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID Crl6vysw1ia
InChI InChI=1S/C30H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34-30(33)27-20-22-31(23-21-27)29(32)28-19-17-18-26(2)25-28/h17-19,25,27H,3-16,20-24H2,1-2H3
InChIKey PVWWYRGLTJCUKP-UHFFFAOYSA-N
Mol Weight 471.7 g/mol
Molecular Formula C30H49NO3
Exact Mass 471.371244 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BEk0JTKMssc
Name Isonipecotic acid, N-(3-methylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 471.371244439 u
Formula C30H49NO3
InChI InChI=1S/C30H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34-30(33)27-20-22-31(23-21-27)29(32)28-19-17-18-26(2)25-28/h17-19,25,27H,3-16,20-24H2,1-2H3
InChIKey PVWWYRGLTJCUKP-UHFFFAOYSA-N
Molecular Weight 471.726 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O