| SpectraBase Compound ID | 2r0vqdTFs7j |
|---|---|
| InChI | InChI=1S/C20H29BrO4/c1-3-4-5-6-7-8-14-24-19(22)12-13-20(23)25-16(2)17-10-9-11-18(21)15-17/h9-11,15-16H,3-8,12-14H2,1-2H3 |
| InChIKey | FDLKTQSLNZSHMG-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 | 2FaNEOybWhr |
|---|---|
| Name | Succinic acid, 1-(3-bromophenyl)ethyl octyl 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/c1-3-4-5-6-7-8-14-24-19(22)12-13-20(23)25-16(2)17-10-9-11-18(21)15-17/h9-11,15-16H,3-8,12-14H2,1-2H3 |
| InChIKey | FDLKTQSLNZSHMG-UHFFFAOYSA-N |
| Molecular Weight | 413.352 g/mol |
| SMILES | C(CCC(OC(C=1C=C(C=CC1)Br)C)=O)(OCCCCCCCC)=O |