| SpectraBase Spectrum ID |
1PtTMxyT1hT |
| Name |
2-Aminocaprylic acid, N-isobutoxycarbonyl-, undecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| 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 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906481 |
