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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methylbenzoyl)-, undecyl ester
SpectraBase Compound ID EoeWeHUqIW7
InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-19-29-25(28)22-15-17-26(18-16-22)24(27)23-14-12-13-21(2)20-23/h12-14,20,22H,3-11,15-19H2,1-2H3
InChIKey LXSMCRFDYDPFTI-UHFFFAOYSA-N
Mol Weight 401.6 g/mol
Molecular Formula C25H39NO3
Exact Mass 401.292994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2tGifV0ZwZO
Name Isonipecotic acid, N-(3-methylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 401.292994117 u
Formula C25H39NO3
InChI InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-19-29-25(28)22-15-17-26(18-16-22)24(27)23-14-12-13-21(2)20-23/h12-14,20,22H,3-11,15-19H2,1-2H3
InChIKey LXSMCRFDYDPFTI-UHFFFAOYSA-N
Molecular Weight 401.591 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O