| SpectraBase Spectrum ID |
FSMfgfQbv9p |
| Name |
Isonipecotic acid, N-(3-methylbenzoyl)-, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
485.386894503 u |
| Formula |
C31H51NO3 |
| InChI |
InChI=1S/C31H51NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35-31(34)28-21-23-32(24-22-28)30(33)29-20-18-19-27(2)26-29/h18-20,26,28H,3-17,21-25H2,1-2H3 |
| InChIKey |
WDYYTOOWXAZQHW-UHFFFAOYSA-N |
| Molecular Weight |
485.753 g/mol |
| SMILES |
CCCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC(=CC=C2)C)CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.815442 |
