| SpectraBase Compound ID | FSyc4BSOwVZ |
|---|---|
| InChI | InChI=1S/C20H21IO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3 |
| InChIKey | GCQJVTNIIHMLGS-UHFFFAOYSA-N |
| Mol Weight | 452.29 g/mol |
| Molecular Formula | C20H21IO4 |
| Exact Mass | 452.048454 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1LL5bvvV6Zl |
|---|---|
| Name | Terephthalic acid, 2-iodobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.048454152 u |
| Formula | C20H21IO4 |
| InChI | InChI=1S/C20H21IO4/c1-2-3-6-13-24-19(22)15-9-11-16(12-10-15)20(23)25-14-17-7-4-5-8-18(17)21/h4-5,7-12H,2-3,6,13-14H2,1H3 |
| InChIKey | GCQJVTNIIHMLGS-UHFFFAOYSA-N |
| Molecular Weight | 452.288 g/mol |
| SMILES | C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OCC1=C(C=CC=C1)I |