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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methylbenzoyl)-, dodecyl ester
SpectraBase Compound ID HntqRf4OijC
InChI InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-20-30-26(29)23-16-18-27(19-17-23)25(28)24-15-13-14-22(2)21-24/h13-15,21,23H,3-12,16-20H2,1-2H3
InChIKey DAKOUQRWGYDLTR-UHFFFAOYSA-N
Mol Weight 415.6 g/mol
Molecular Formula C26H41NO3
Exact Mass 415.308644 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7niZnmabAqg
Name Isonipecotic acid, N-(3-methylbenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 415.308644181 u
Formula C26H41NO3
InChI InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-20-30-26(29)23-16-18-27(19-17-23)25(28)24-15-13-14-22(2)21-24/h13-15,21,23H,3-12,16-20H2,1-2H3
InChIKey DAKOUQRWGYDLTR-UHFFFAOYSA-N
Molecular Weight 415.618 g/mol
SMILES CCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O