| SpectraBase Compound ID | 5KX5biWonLY |
|---|---|
| InChI | InChI=1S/C22H25BrO4/c1-2-3-4-5-6-9-16-26-21(24)19-10-7-8-11-20(19)22(25)27-18-14-12-17(23)13-15-18/h7-8,10-15H,2-6,9,16H2,1H3 |
| InChIKey | XAPISBVUSLBOIE-UHFFFAOYSA-N |
| Mol Weight | 433.34 g/mol |
| Molecular Formula | C22H25BrO4 |
| Exact Mass | 432.093622 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5FtPQDdQcVi |
|---|---|
| Name | Phthalic acid, 4-bromophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.093622281 u |
| Formula | C22H25BrO4 |
| InChI | InChI=1S/C22H25BrO4/c1-2-3-4-5-6-9-16-26-21(24)19-10-7-8-11-20(19)22(25)27-18-14-12-17(23)13-15-18/h7-8,10-15H,2-6,9,16H2,1H3 |
| InChIKey | XAPISBVUSLBOIE-UHFFFAOYSA-N |
| Molecular Weight | 433.342 g/mol |
| SMILES | CCCCCCCCOC(C1=C(C(OC2=CC=C(C=C2)Br)=O)C=CC=C1)=O |