| SpectraBase Spectrum ID |
5SS8j7tzWNt |
| Name |
Diethylmalonic acid, 4-bromobenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
370.077972217 u |
| Formula |
C17H23BrO4 |
| InChI |
InChI=1S/C17H23BrO4/c1-4-11-21-15(19)17(5-2,6-3)16(20)22-12-13-7-9-14(18)10-8-13/h7-10H,4-6,11-12H2,1-3H3 |
| InChIKey |
JONCTODFYOLPHL-UHFFFAOYSA-N |
| Molecular Weight |
371.271 g/mol |
| SMILES |
C(C(C(OCCC)=O)(C(OCC1=CC=C(C=C1)Br)=O)CC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.809121 |
