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Isonipecotic acid, N-(3-phenylpropionyl)-, hexyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-phenylpropionyl)-, hexyl ester
SpectraBase Compound ID 8lvllExrZf4
InChI InChI=1S/C21H31NO3/c1-2-3-4-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3
InChIKey KQCOKBNSQGDGCF-UHFFFAOYSA-N
Mol Weight 345.48 g/mol
Molecular Formula C21H31NO3
Exact Mass 345.230394 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L6vXbfoNpHS
Name Isonipecotic acid, N-(3-phenylpropionyl)-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 345.230393859 u
Formula C21H31NO3
InChI InChI=1S/C21H31NO3/c1-2-3-4-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3
InChIKey KQCOKBNSQGDGCF-UHFFFAOYSA-N
Molecular Weight 345.483 g/mol
SMILES C1(=CC=CC=C1)CCC(N1CCC(C(OCCCCCC)=O)CC1)=O