| SpectraBase Spectrum ID |
7DEf6exo3Qu |
| Name |
Diethylmalonic acid, 4-bromophenyl heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
552.281423054 u |
| Formula |
C30H49BrO4 |
| InChI |
InChI=1S/C30H49BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-28(32)30(5-2,6-3)29(33)35-27-23-21-26(31)22-24-27/h21-24H,4-20,25H2,1-3H3 |
| InChIKey |
CQDFGAGXHYNUGT-UHFFFAOYSA-N |
| Molecular Weight |
553.622 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OC1=CC=C(C=C1)Br)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.810897 |
