| SpectraBase Compound ID | 53Cx7w5gSRs |
|---|---|
| InChI | InChI=1S/C18H31NO4/c1-4-7-9-11-13-16(19-18(21)23-14-6-3)17(20)22-15-12-10-8-5-2/h3,16H,4-5,7-15H2,1-2H3,(H,19,21) |
| InChIKey | IOPNEJKBQYAIEU-UHFFFAOYSA-N |
| Mol Weight | 325.45 g/mol |
| Molecular Formula | C18H31NO4 |
| Exact Mass | 325.225308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 35z25WRvDcT |
|---|---|
| Name | 2-Aminocaprylic acid, N-propargyloxycarbonyl-, hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 325.225308478 u |
| Formula | C18H31NO4 |
| InChI | InChI=1S/C18H31NO4/c1-4-7-9-11-13-16(19-18(21)23-14-6-3)17(20)22-15-12-10-8-5-2/h3,16H,4-5,7-15H2,1-2H3,(H,19,21) |
| InChIKey | IOPNEJKBQYAIEU-UHFFFAOYSA-N |
| Molecular Weight | 325.449 g/mol |
| SMILES | C(C(NC(OCC#C)=O)C(=O)OCCCCCC)CCCCC |