| SpectraBase Spectrum ID |
CVbfASuIsI3 |
| Name |
Isonipecotic acid, N-(octanoyl)-, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
353.292994117 u |
| Formula |
C21H39NO3 |
| InChI |
InChI=1S/C21H39NO3/c1-3-5-7-9-11-13-20(23)22-16-14-19(15-17-22)21(24)25-18-12-10-8-6-4-2/h19H,3-18H2,1-2H3 |
| InChIKey |
BHNSEFJVQJSSRT-UHFFFAOYSA-N |
| Molecular Weight |
353.547 g/mol |
| SMILES |
C(CCCC(N1CCC(C(OCCCCCCC)=O)CC1)=O)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.979895 |
