| SpectraBase Compound ID | BNBlbCC2yM5 |
|---|---|
| InChI | InChI=1S/C16H21IO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3 |
| InChIKey | ZKPWRPXJFVUIST-UHFFFAOYSA-N |
| Mol Weight | 404.24 g/mol |
| Molecular Formula | C16H21IO4 |
| Exact Mass | 404.048454 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GQeQ4wxDfOk |
|---|---|
| Name | Glutaric acid, 2-iodobenzyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.048454152 u |
| Formula | C16H21IO4 |
| InChI | InChI=1S/C16H21IO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3 |
| InChIKey | ZKPWRPXJFVUIST-UHFFFAOYSA-N |
| Molecular Weight | 404.244 g/mol |
| SMILES | C(OCC1=C(C=CC=C1)I)(=O)CCCC(OCC(C)C)=O |