| SpectraBase Spectrum ID |
IQ2Ka1q4oy3 |
| Name |
.beta.-Alanine, N-capryloyl-, propyl 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/c1-3-5-6-7-8-9-13(16)15-11-10-14(17)18-12-4-2/h3-12H2,1-2H3,(H,15,16) |
| InChIKey |
NWDIUUYIHVIOJD-UHFFFAOYSA-N |
| Molecular Weight |
257.374 g/mol |
| SMILES |
CCCCCCCC(NCCC(OCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.924573 |
