| SpectraBase Spectrum ID |
9CbUr1QbVMT |
| Name |
2-Bromobenzoic acid, 5-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/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)24-21(23)19-16-12-13-17-20(19)22/h12-13,16-18H,3-11,14-15H2,1-2H3 |
| InChIKey |
IEDYZSUERSBCME-UHFFFAOYSA-N |
| Molecular Weight |
397.397 g/mol |
| SMILES |
C1=C(C(C(OC(CCCC)CCCCCCCCC)=O)=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.807547 |
