| SpectraBase Compound ID | 21Ke6iiO7lO |
|---|---|
| InChI | InChI=1S/C20H21BrO4/c1-2-3-4-7-14-24-19(22)17-8-5-6-9-18(17)20(23)25-16-12-10-15(21)11-13-16/h5-6,8-13H,2-4,7,14H2,1H3 |
| InChIKey | VSRJBJULZVGUEB-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 | 8z4Gv4hf5th |
|---|---|
| Name | Phthalic acid, 4-bromophenyl hexyl 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/c1-2-3-4-7-14-24-19(22)17-8-5-6-9-18(17)20(23)25-16-12-10-15(21)11-13-16/h5-6,8-13H,2-4,7,14H2,1H3 |
| InChIKey | VSRJBJULZVGUEB-UHFFFAOYSA-N |
| Molecular Weight | 405.288 g/mol |
| SMILES | CCCCCCOC(C1=C(C(OC2=CC=C(C=C2)Br)=O)C=CC=C1)=O |