| SpectraBase Spectrum ID |
KvOV404ZUT6 |
| Name |
4-Cyanobenzoic acid, 6-ethyl-3-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
287.188529047 u |
| Formula |
C18H25NO2 |
| InChI |
InChI=1S/C18H25NO2/c1-4-14(5-2)9-12-17(6-3)21-18(20)16-10-7-15(13-19)8-11-16/h7-8,10-11,14,17H,4-6,9,12H2,1-3H3 |
| InChIKey |
NDCLLWVYNRGJFI-UHFFFAOYSA-N |
| Molecular Weight |
287.403 g/mol |
| SMILES |
C(OC(C1=CC=C(C=C1)C#N)=O)(CCC(CC)CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832637 |
