| SpectraBase Spectrum ID |
6BsSBT3LRSz |
| Name |
.beta.-Alanine, N-caproyl-, octyl 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/c1-3-5-7-8-9-11-15-21-17(20)13-14-18-16(19)12-10-6-4-2/h3-15H2,1-2H3,(H,18,19) |
| InChIKey |
MMBXCVDQCDHCKA-UHFFFAOYSA-N |
| Molecular Weight |
299.455 g/mol |
| SMILES |
CCCCCC(NCCC(OCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966745 |
