| SpectraBase Spectrum ID |
FpAzTN8VV9B |
| Name |
Isonipecotic acid, N-(3-methylbutyryl)-, isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
297.230393859 u |
| Formula |
C17H31NO3 |
| InChI |
InChI=1S/C17H31NO3/c1-13(2)6-5-11-21-17(20)15-7-9-18(10-8-15)16(19)12-14(3)4/h13-15H,5-12H2,1-4H3 |
| InChIKey |
KCDYBGSABUBEKX-UHFFFAOYSA-N |
| SMILES |
CC(CC(N1CCC(C(OCCCC(C)C)=O)CC1)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.82088 |
