| SpectraBase Spectrum ID |
JwxPdbo9z21 |
| Name |
Isonipecotic acid, N-(3-methylbutyryl)-, hexadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
437.386894503 u |
| Formula |
C27H51NO3 |
| InChI |
InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)25-18-20-28(21-19-25)26(29)23-24(2)3/h24-25H,4-23H2,1-3H3 |
| InChIKey |
OBOFWDUNCIRFIH-UHFFFAOYSA-N |
| Molecular Weight |
437.709 g/mol |
| SMILES |
CC(CC(N1CCC(C(OCCCCCCCCCCCCCCCC)=O)CC1)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.939857 |
