| SpectraBase Spectrum ID |
FAPpueFOkBU |
| Name |
L-Isoleucine, N-(2-chloroethoxycarbonyl)-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
321.170686082 u |
| Formula |
C15H28ClNO4 |
| InChI |
InChI=1S/C15H28ClNO4/c1-5-12(4)13(17-15(19)21-10-8-16)14(18)20-9-6-7-11(2)3/h11-13H,5-10H2,1-4H3,(H,17,19) |
| InChIKey |
JFVZIZZTWJNDPO-UHFFFAOYSA-N |
| Molecular Weight |
321.845 g/mol |
| SMILES |
C(NC(OCCCl)=O)(C(OCCCC(C)C)=O)C(C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877692 |
