| SpectraBase Compound ID | 8BwdiEZSHui |
|---|---|
| InChI | InChI=1S/C20H21IO4/c1-2-3-6-12-24-19(22)17-10-4-5-11-18(17)20(23)25-14-15-8-7-9-16(21)13-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3 |
| InChIKey | HXXSOVQWWFYROI-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 | DpMgyOtqabN |
|---|---|
| Name | Phthalic acid, 3-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/c1-2-3-6-12-24-19(22)17-10-4-5-11-18(17)20(23)25-14-15-8-7-9-16(21)13-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3 |
| InChIKey | HXXSOVQWWFYROI-UHFFFAOYSA-N |
| Molecular Weight | 452.288 g/mol |
| SMILES | C(C1=CC=CC=C1C(OCC1=CC=CC(=C1)I)=O)(OCCCCC)=O |