| SpectraBase Compound ID | ImNkdCOOeP |
|---|---|
| InChI | InChI=1S/C20H21BrO4/c1-2-3-13-24-19(22)17-6-4-5-7-18(17)20(23)25-14-12-15-8-10-16(21)11-9-15/h4-11H,2-3,12-14H2,1H3 |
| InChIKey | BVQJUIOKVCFSPS-UHFFFAOYSA-N |
| Mol Weight | 405.29 g/mol |
| Molecular Formula | C20H21BrO4 |
| Exact Mass | 404.062322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FObs8ltDCgi |
|---|---|
| Name | Phthalic acid, 2-(4-bromophenyl)ethyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.062322152 u |
| Formula | C20H21BrO4 |
| InChI | InChI=1S/C20H21BrO4/c1-2-3-13-24-19(22)17-6-4-5-7-18(17)20(23)25-14-12-15-8-10-16(21)11-9-15/h4-11H,2-3,12-14H2,1H3 |
| InChIKey | BVQJUIOKVCFSPS-UHFFFAOYSA-N |
| Molecular Weight | 405.288 g/mol |
| SMILES | C(C1=CC=CC=C1C(OCCC1=CC=C(C=C1)Br)=O)(OCCCC)=O |