| SpectraBase Spectrum ID |
1uzH7Jrm77p |
| Name |
.beta.-Alanine, N-caproyl-, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
425.386894503 u |
| Formula |
C26H51NO3 |
| InChI |
InChI=1S/C26H51NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-30-26(29)22-23-27-25(28)21-19-6-4-2/h3-24H2,1-2H3,(H,27,28) |
| InChIKey |
JJJRVLCYDKJNHJ-UHFFFAOYSA-N |
| Molecular Weight |
425.698 g/mol |
| SMILES |
CCCCCC(NCCC(OCCCCCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952422 |
