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2-Aminocaprylic acid, N-benzyloxycarbonyl-, isohexyl ester

View entire compound with spectra: 1 NMR

2-Aminocaprylic acid, N-benzyloxycarbonyl-, isohexyl ester
SpectraBase Compound ID JrXNs1IOgtb
InChI InChI=1S/C22H35NO4/c1-4-5-6-10-15-20(21(24)26-16-11-12-18(2)3)23-22(25)27-17-19-13-8-7-9-14-19/h7-9,13-14,18,20H,4-6,10-12,15-17H2,1-3H3,(H,23,25)
InChIKey FMZJOYJPUINTGO-UHFFFAOYSA-N
Mol Weight 377.5 g/mol
Molecular Formula C22H35NO4
Exact Mass 377.256609 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JwZ8zOOqag3
Name 2-Aminocaprylic acid, N-benzyloxycarbonyl-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 377.256608607 u
Formula C22H35NO4
InChI InChI=1S/C22H35NO4/c1-4-5-6-10-15-20(21(24)26-16-11-12-18(2)3)23-22(25)27-17-19-13-8-7-9-14-19/h7-9,13-14,18,20H,4-6,10-12,15-17H2,1-3H3,(H,23,25)
InChIKey FMZJOYJPUINTGO-UHFFFAOYSA-N
Molecular Weight 377.525 g/mol
SMILES C1=CC=CC(=C1)COC(NC(C(OCCCC(C)C)=O)CCCCCC)=O