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2-Aminocaprylic acid, N-isobutoxycarbonyl-, undecyl ester

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

2-Aminocaprylic acid, N-isobutoxycarbonyl-, undecyl ester
SpectraBase Compound ID 4XkL2IExstS
InChI InChI=1S/C24H47NO4/c1-5-7-9-11-12-13-14-15-17-19-28-23(26)22(18-16-10-8-6-2)25-24(27)29-20-21(3)4/h21-22H,5-20H2,1-4H3,(H,25,27)
InChIKey TXPTZLAPAQXWOG-UHFFFAOYSA-N
Mol Weight 413.6 g/mol
Molecular Formula C24H47NO4
Exact Mass 413.350509 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1U8PhbnTV5v
Name 2-Aminocaprylic acid, N-isobutoxycarbonyl-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 413.350508993 u
Formula C24H47NO4
InChI InChI=1S/C24H47NO4/c1-5-7-9-11-12-13-14-15-17-19-28-23(26)22(18-16-10-8-6-2)25-24(27)29-20-21(3)4/h21-22H,5-20H2,1-4H3,(H,25,27)
InChIKey TXPTZLAPAQXWOG-UHFFFAOYSA-N
Molecular Weight 413.643 g/mol
SMILES CCCCCCC(NC(OCC(C)C)=O)C(=O)OCCCCCCCCCCC