| SpectraBase Compound ID | CH2hf8VdJS |
|---|---|
| InChI | InChI=1S/C20H29BrO4/c1-4-7-8-9-10-15-24-18(22)20(5-2,6-3)19(23)25-17-13-11-16(21)12-14-17/h11-14H,4-10,15H2,1-3H3 |
| InChIKey | MXIWXSHORZNOHR-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 | IyJjd6OZ2yD |
|---|---|
| Name | Diethylmalonic acid, 4-bromophenyl 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/c1-4-7-8-9-10-15-24-18(22)20(5-2,6-3)19(23)25-17-13-11-16(21)12-14-17/h11-14H,4-10,15H2,1-3H3 |
| InChIKey | MXIWXSHORZNOHR-UHFFFAOYSA-N |
| Molecular Weight | 413.352 g/mol |
| SMILES | C(C(C(OCCCCCCC)=O)(C(OC1=CC=C(C=C1)Br)=O)CC)C |