| SpectraBase Spectrum ID |
AikXwD7mVsn |
| Name |
Diethylmalonic acid, 3-bromobenzyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.062322152 u |
| Formula |
C16H21BrO4 |
| InChI |
InChI=1S/C16H21BrO4/c1-4-16(5-2,14(18)20-6-3)15(19)21-11-12-8-7-9-13(17)10-12/h7-10H,4-6,11H2,1-3H3 |
| InChIKey |
TYZBDMNGIOTRJW-UHFFFAOYSA-N |
| Molecular Weight |
357.244 g/mol |
| SMILES |
CCC(C(OCC)=O)(C(OCC1=CC=CC(=C1)Br)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898374 |
