| SpectraBase Compound ID | LGTirdzzE0T |
|---|---|
| InChI | InChI=1S/C20H21BrO4/c1-14(2)6-5-13-24-19(22)17-7-3-4-8-18(17)20(23)25-16-11-9-15(21)10-12-16/h3-4,7-12,14H,5-6,13H2,1-2H3 |
| InChIKey | MHFIYWDVPFAIBW-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 | D4pwYMo9bgl |
|---|---|
| Name | Phthalic acid, 4-bromophenyl isohexyl 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/c1-14(2)6-5-13-24-19(22)17-7-3-4-8-18(17)20(23)25-16-11-9-15(21)10-12-16/h3-4,7-12,14H,5-6,13H2,1-2H3 |
| InChIKey | MHFIYWDVPFAIBW-UHFFFAOYSA-N |
| Molecular Weight | 405.288 g/mol |
| SMILES | CC(C)CCCOC(C=1C(C(OC2=CC=C(C=C2)Br)=O)=CC=CC1)=O |