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2-Aminocaprylic acid, N-propoxycarbonyl-, hexadecyl ester

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

2-Aminocaprylic acid, N-propoxycarbonyl-, hexadecyl ester
SpectraBase Compound ID ExB7ltdqcxU
InChI InChI=1S/C28H55NO4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-25-32-27(30)26(23-21-10-8-5-2)29-28(31)33-24-6-3/h26H,4-25H2,1-3H3,(H,29,31)
InChIKey PNELGXLEFGXFER-UHFFFAOYSA-N
Mol Weight 469.8 g/mol
Molecular Formula C28H55NO4
Exact Mass 469.413109 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B9u8qbfcG9z
Name 2-Aminocaprylic acid, N-propoxycarbonyl-, hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 469.413109251 u
Formula C28H55NO4
InChI InChI=1S/C28H55NO4/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-25-32-27(30)26(23-21-10-8-5-2)29-28(31)33-24-6-3/h26H,4-25H2,1-3H3,(H,29,31)
InChIKey PNELGXLEFGXFER-UHFFFAOYSA-N
Molecular Weight 469.751 g/mol
SMILES C(CCCCC(NC(OCCC)=O)C(=O)OCCCCCCCCCCCCCCCC)C