| SpectraBase Spectrum ID |
7BjHUyUgnux |
| Name |
4-Fluorobenzoic acid, 4-methylpentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.121257948 u |
| Formula |
C13H17FO2 |
| InChI |
InChI=1S/C13H17FO2/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3 |
| InChIKey |
YYWFRYMDXJOZNN-UHFFFAOYSA-N |
| Molecular Weight |
224.275 g/mol |
| SMILES |
CC(C)CCCOC(=O)C=1C=CC(F)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919665 |
