| SpectraBase Spectrum ID |
IQDqfIln2N1 |
| Name |
.beta.-Alanine, N-capryloyl-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
299.246043924 u |
| Formula |
C17H33NO3 |
| InChI |
InChI=1S/C17H33NO3/c1-4-5-6-7-8-11-16(19)18-13-12-17(20)21-14-9-10-15(2)3/h15H,4-14H2,1-3H3,(H,18,19) |
| InChIKey |
CYWVKFMYODXMJX-UHFFFAOYSA-N |
| Molecular Weight |
299.455 g/mol |
| SMILES |
CCCCCCCC(NCCC(OCCCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952528 |
