| SpectraBase Compound ID | B0QYJxVTeJE |
|---|---|
| InChI | InChI=1S/C20H29BrO4/c1-2-3-4-5-6-15-24-19(22)8-7-9-20(23)25-16-14-17-10-12-18(21)13-11-17/h10-13H,2-9,14-16H2,1H3 |
| InChIKey | UNHIASLEFRFISS-UHFFFAOYSA-N |
| Mol Weight | 413.35 g/mol |
| Molecular Formula | C20H29BrO4 |
| Exact Mass | 412.124922 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 33LV7Sqos51 |
|---|---|
| Name | Glutaric acid, 2-(4-bromophenyl)ethyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.124922410 u |
| Formula | C20H29BrO4 |
| InChI | InChI=1S/C20H29BrO4/c1-2-3-4-5-6-15-24-19(22)8-7-9-20(23)25-16-14-17-10-12-18(21)13-11-17/h10-13H,2-9,14-16H2,1H3 |
| InChIKey | UNHIASLEFRFISS-UHFFFAOYSA-N |
| Molecular Weight | 413.352 g/mol |
| SMILES | C(OCCC1=CC=C(C=C1)Br)(=O)CCCC(OCCCCCCC)=O |