| SpectraBase Compound ID | 32yqDykWsWS |
|---|---|
| InChI | InChI=1S/C21H23BrO4/c1-2-3-4-5-8-15-25-20(23)18-9-6-7-10-19(18)21(24)26-17-13-11-16(22)12-14-17/h6-7,9-14H,2-5,8,15H2,1H3 |
| InChIKey | TUPZGFXSKNLCOF-UHFFFAOYSA-N |
| Mol Weight | 419.32 g/mol |
| Molecular Formula | C21H23BrO4 |
| Exact Mass | 418.077972 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3HQWcQFuyLb |
|---|---|
| Name | Phthalic acid, 4-bromophenyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.077972217 u |
| Formula | C21H23BrO4 |
| InChI | InChI=1S/C21H23BrO4/c1-2-3-4-5-8-15-25-20(23)18-9-6-7-10-19(18)21(24)26-17-13-11-16(22)12-14-17/h6-7,9-14H,2-5,8,15H2,1H3 |
| InChIKey | TUPZGFXSKNLCOF-UHFFFAOYSA-N |
| Molecular Weight | 419.315 g/mol |
| SMILES | C(C1=C(C(OCCCCCCC)=O)C=CC=C1)(OC1=CC=C(C=C1)Br)=O |