| SpectraBase Compound ID | 3300dPLuT5j |
|---|---|
| InChI | InChI=1S/C17H23ClO5/c1-13(2)4-3-9-22-16(19)11-21-12-17(20)23-10-14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3 |
| InChIKey | JKTPPCJQHBFJMF-UHFFFAOYSA-N |
| Mol Weight | 342.82 g/mol |
| Molecular Formula | C17H23ClO5 |
| Exact Mass | 342.123402 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1e0SVCkSC4n |
|---|---|
| Name | Diglycolic acid, 4-chlorobenzyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.123401536 u |
| Formula | C17H23ClO5 |
| InChI | InChI=1S/C17H23ClO5/c1-13(2)4-3-9-22-16(19)11-21-12-17(20)23-10-14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3 |
| InChIKey | JKTPPCJQHBFJMF-UHFFFAOYSA-N |
| Molecular Weight | 342.819 g/mol |
| SMILES | C(COCC(=O)OCCCC(C)C)(=O)OCC1=CC=C(C=C1)Cl |