| SpectraBase Spectrum ID |
Deobv5zRfXK |
| Name |
4-Cyanobenzoic acid, heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
245.141578854 u |
| Formula |
C15H19NO2 |
| InChI |
InChI=1S/C15H19NO2/c1-2-3-4-5-6-11-18-15(17)14-9-7-13(12-16)8-10-14/h7-10H,2-6,11H2,1H3 |
| InChIKey |
QNDZVAFNIKAYET-UHFFFAOYSA-N |
| Molecular Weight |
245.322 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCCCC)=O)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.887855 |
