| SpectraBase Spectrum ID |
63Te07rzKzG |
| Name |
.beta.-Alanine, N-neopentyloxycarbonyl-, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
301.225308478 u |
| Formula |
C16H31NO4 |
| InChI |
InChI=1S/C16H31NO4/c1-5-6-7-8-9-12-20-14(18)10-11-17-15(19)21-13-16(2,3)4/h5-13H2,1-4H3,(H,17,19) |
| InChIKey |
ZRJWXUWVEVAUSP-UHFFFAOYSA-N |
| SMILES |
CC(COC(NCCC(OCCCCCCC)=O)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844401 |
