| SpectraBase Spectrum ID |
JiktRgOhhu4 |
| Name |
4-Bromobenzoic acid, nonyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.088142979 u |
| Formula |
C16H23BrO2 |
| InChI |
InChI=1S/C16H23BrO2/c1-2-3-4-5-6-7-8-13-19-16(18)14-9-11-15(17)12-10-14/h9-12H,2-8,13H2,1H3 |
| InChIKey |
FDJJIGNMQVCAAN-UHFFFAOYSA-N |
| Molecular Weight |
327.262 g/mol |
| SMILES |
C(COC(=O)C1=CC=C(C=C1)Br)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913338 |
