| SpectraBase Compound ID | KrsY5CzqrIK |
|---|---|
| InChI | InChI=1S/C20H21BrO4/c1-2-3-12-24-19(22)17-9-4-5-10-18(17)20(23)25-13-11-15-7-6-8-16(21)14-15/h4-10,14H,2-3,11-13H2,1H3 |
| InChIKey | LJYQTHYESFRHHW-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 | 23NjX8ufmrC |
|---|---|
| Name | Phthalic acid, 2-(3-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/c1-2-3-12-24-19(22)17-9-4-5-10-18(17)20(23)25-13-11-15-7-6-8-16(21)14-15/h4-10,14H,2-3,11-13H2,1H3 |
| InChIKey | LJYQTHYESFRHHW-UHFFFAOYSA-N |
| Molecular Weight | 405.288 g/mol |
| SMILES | C(C1=CC=CC=C1C(OCCC1=CC(=CC=C1)Br)=O)(OCCCC)=O |