| SpectraBase Compound ID | Fuiv2IqkgkY |
|---|---|
| InChI | InChI=1S/C15H17Cl3O5/c1-2-3-4-5-22-13(19)8-21-9-14(20)23-15-11(17)6-10(16)7-12(15)18/h6-7H,2-5,8-9H2,1H3 |
| InChIKey | AVZPMORCLUOXFP-UHFFFAOYSA-N |
| Mol Weight | 383.66 g/mol |
| Molecular Formula | C15H17Cl3O5 |
| Exact Mass | 382.014157 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HiGkZZCD18I |
|---|---|
| Name | Diglycolic acid, pentyl 2,4,6-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 382.014156742 u |
| Formula | C15H17Cl3O5 |
| InChI | InChI=1S/C15H17Cl3O5/c1-2-3-4-5-22-13(19)8-21-9-14(20)23-15-11(17)6-10(16)7-12(15)18/h6-7H,2-5,8-9H2,1H3 |
| InChIKey | AVZPMORCLUOXFP-UHFFFAOYSA-N |
| Molecular Weight | 383.655 g/mol |
| SMILES | C(COCC(=O)OCCCCC)(=O)OC1=C(C=C(C=C1Cl)Cl)Cl |