| SpectraBase Compound ID | GMf3vUDvrXg |
|---|---|
| InChI | InChI=1S/C16H21ClO5/c1-2-3-4-9-21-15(18)11-20-12-16(19)22-10-13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3 |
| InChIKey | MPBRMDYZINQWGZ-UHFFFAOYSA-N |
| Mol Weight | 328.79 g/mol |
| Molecular Formula | C16H21ClO5 |
| Exact Mass | 328.107751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EobDu30aF7Y |
|---|---|
| Name | Diglycolic acid, 4-chlorobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 328.107751471 u |
| Formula | C16H21ClO5 |
| InChI | InChI=1S/C16H21ClO5/c1-2-3-4-9-21-15(18)11-20-12-16(19)22-10-13-5-7-14(17)8-6-13/h5-8H,2-4,9-12H2,1H3 |
| InChIKey | MPBRMDYZINQWGZ-UHFFFAOYSA-N |
| Molecular Weight | 328.792 g/mol |
| SMILES | C(COCC(=O)OCCCCC)(=O)OCC1=CC=C(C=C1)Cl |