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

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Isonipecotic acid, N-(4-methylbenzoyl)-, isohexyl ester
SpectraBase Compound ID 10hkcJT4h8f
InChI InChI=1S/C20H29NO3/c1-15(2)5-4-14-24-20(23)18-10-12-21(13-11-18)19(22)17-8-6-16(3)7-9-17/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKey MNMKYAKLRUPQLX-UHFFFAOYSA-N
Mol Weight 331.46 g/mol
Molecular Formula C20H29NO3
Exact Mass 331.214744 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6uLvR4EVTsw
Name Isonipecotic acid, N-(4-methylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 331.214743795 u
Formula C20H29NO3
InChI InChI=1S/C20H29NO3/c1-15(2)5-4-14-24-20(23)18-10-12-21(13-11-18)19(22)17-8-6-16(3)7-9-17/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKey MNMKYAKLRUPQLX-UHFFFAOYSA-N
Molecular Weight 331.456 g/mol
SMILES CC(C)CCCOC(C1CCN(C(=O)C2=CC=C(C=C2)C)CC1)=O