| SpectraBase Spectrum ID |
HtMNWvy92N5 |
| Name |
Isonipecotic acid, N-(octanoyl)-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
339.277344052 u |
| Formula |
C20H37NO3 |
| InChI |
InChI=1S/C20H37NO3/c1-4-5-6-7-8-11-19(22)21-14-12-18(13-15-21)20(23)24-16-9-10-17(2)3/h17-18H,4-16H2,1-3H3 |
| InChIKey |
YXTNHCYADQRFNN-UHFFFAOYSA-N |
| Molecular Weight |
339.520 g/mol |
| SMILES |
CC(C)CCCOC(C1CCN(C(=O)CCCCCCC)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871895 |
