| SpectraBase Spectrum ID |
8sSM7npLNVb |
| Name |
Diethylmalonic acid, 3-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/c1-4-10-21-15(19)17(5-2,6-3)16(20)22-12-13-8-7-9-14(18)11-13/h7-9,11H,4-6,10,12H2,1-3H3 |
| InChIKey |
HPFOWVUWBNQYRB-UHFFFAOYSA-N |
| Molecular Weight |
371.271 g/mol |
| SMILES |
CCC(C(OCCC)=O)(C(OCC1=CC=CC(=C1)Br)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.876542 |
