| SpectraBase Spectrum ID |
CgkN42N2NVz |
| Name |
3-Bromobenzoic acid, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
438.213343494 u |
| Formula |
C24H39BrO2 |
| InChI |
InChI=1S/C24H39BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-24(26)22-18-17-19-23(25)21-22/h17-19,21H,2-16,20H2,1H3 |
| InChIKey |
UTRSQRHGCHNRSC-UHFFFAOYSA-N |
| Molecular Weight |
439.478 g/mol |
| SMILES |
C(CCCCCCCCCCCC)CCCCOC(=O)C1=CC=CC(=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895073 |
