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

View entire compound with spectra: 1 NMR

2-Aminocaprylic acid, N-benzyloxycarbonyl-, isobutyl ester
SpectraBase Compound ID KxahjnQzTEf
InChI InChI=1S/C20H31NO4/c1-4-5-6-10-13-18(19(22)24-14-16(2)3)21-20(23)25-15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,4-6,10,13-15H2,1-3H3,(H,21,23)
InChIKey LMBDVWMIIABYRI-UHFFFAOYSA-N
Mol Weight 349.47 g/mol
Molecular Formula C20H31NO4
Exact Mass 349.225308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6VfSkgQiBcE
Name 2-Aminocaprylic acid, N-benzyloxycarbonyl-, isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 349.225308478 u
Formula C20H31NO4
InChI InChI=1S/C20H31NO4/c1-4-5-6-10-13-18(19(22)24-14-16(2)3)21-20(23)25-15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,4-6,10,13-15H2,1-3H3,(H,21,23)
InChIKey LMBDVWMIIABYRI-UHFFFAOYSA-N
Molecular Weight 349.471 g/mol
SMILES C1=CC=CC(=C1)COC(NC(C(OCC(C)C)=O)CCCCCC)=O