| SpectraBase Spectrum ID |
7r8J9aSjqua |
| Name |
Sebacic acid, 2-bromo-4-fluorophenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.084200412 u |
| Formula |
C18H24BrFO4 |
| InChI |
InChI=1S/C18H24BrFO4/c1-2-23-17(21)9-7-5-3-4-6-8-10-18(22)24-16-12-11-14(20)13-15(16)19/h11-13H,2-10H2,1H3 |
| InChIKey |
GGZMQQYXAVYDLM-UHFFFAOYSA-N |
| Molecular Weight |
403.288 g/mol |
| SMILES |
C(CCCCCC(OC1=CC=C(C=C1Br)F)=O)CCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.918589 |
