| SpectraBase Spectrum ID |
Bj5P066TDvc |
| Name |
.beta.-Alanine, N-isobutyryl-, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
257.199093730 u |
| Formula |
C14H27NO3 |
| InChI |
InChI=1S/C14H27NO3/c1-4-5-6-7-8-11-18-13(16)9-10-15-14(17)12(2)3/h12H,4-11H2,1-3H3,(H,15,17) |
| InChIKey |
ZTKFUAHTBBMCEA-UHFFFAOYSA-N |
| Molecular Weight |
257.374 g/mol |
| SMILES |
CC(C)C(NCCC(OCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.91123 |
