| SpectraBase Spectrum ID |
2uP7FSlJeoT |
| Name |
2-Aminocaprylic acid, N-isobutoxycarbonyl-, tetradecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
455.397459187 u |
| Formula |
C27H53NO4 |
| InChI |
InChI=1S/C27H53NO4/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31-26(29)25(21-19-10-8-6-2)28-27(30)32-23-24(3)4/h24-25H,5-23H2,1-4H3,(H,28,30) |
| InChIKey |
MKCBTXUFXXTQGU-UHFFFAOYSA-N |
| Molecular Weight |
455.724 g/mol |
| SMILES |
C(CCCCC(NC(OCC(C)C)=O)C(=O)OCCCCCCCCCCCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.887608 |
