| SpectraBase Spectrum ID |
K730Zjcczul |
| Name |
4-Cyanobenzoic acid, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
385.298079498 u |
| Formula |
C25H39NO2 |
| InChI |
InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-25(27)24-19-17-23(22-26)18-20-24/h17-20H,2-16,21H2,1H3 |
| InChIKey |
RWCIOCJHQNQQIT-UHFFFAOYSA-N |
| Molecular Weight |
385.592 g/mol |
| SMILES |
C(OCCCCCCCCCCCCCCCCC)(=O)C=1C=CC(C#N)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869255 |
