| SpectraBase Spectrum ID |
EJuqkDI2QzP |
| Name |
2-Bromobenzoic acid, tetradecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
396.166393301 u |
| Formula |
C21H33BrO2 |
| InChI |
InChI=1S/C21H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-21(23)19-16-13-14-17-20(19)22/h13-14,16-17H,2-12,15,18H2,1H3 |
| InChIKey |
YSKLINGEXLQSNC-UHFFFAOYSA-N |
| Molecular Weight |
397.397 g/mol |
| SMILES |
C1=CC(C(OCCCCCCCCCCCCCC)=O)=C(C=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.900022 |
