| SpectraBase Compound ID | B01EU64MJMx |
|---|---|
| InChI | InChI=1S/C22H25BrO4/c1-2-3-4-5-6-7-15-26-21(24)17-9-8-10-18(16-17)22(25)27-20-13-11-19(23)12-14-20/h8-14,16H,2-7,15H2,1H3 |
| InChIKey | BQLNKBQQCQOBHC-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 | CoT9w0d0TfD |
|---|---|
| Name | Isophthalic 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/c1-2-3-4-5-6-7-15-26-21(24)17-9-8-10-18(16-17)22(25)27-20-13-11-19(23)12-14-20/h8-14,16H,2-7,15H2,1H3 |
| InChIKey | BQLNKBQQCQOBHC-UHFFFAOYSA-N |
| Molecular Weight | 433.342 g/mol |
| SMILES | C1(=CC=C(C=C1)Br)OC(C1=CC(=CC=C1)C(OCCCCCCCC)=O)=O |