| SpectraBase Compound ID | 6cwfzkscLbq |
|---|---|
| InChI | InChI=1S/C16H21ClO5/c1-12(2)6-5-9-21-15(18)10-20-11-16(19)22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,5-6,9-11H2,1-2H3 |
| InChIKey | HNAUSFBDTVHHSF-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 | 4rpMT3LrQId |
|---|---|
| Name | Diglycolic acid, 2-chlorophenyl isohexyl 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/c1-12(2)6-5-9-21-15(18)10-20-11-16(19)22-14-8-4-3-7-13(14)17/h3-4,7-8,12H,5-6,9-11H2,1-2H3 |
| InChIKey | HNAUSFBDTVHHSF-UHFFFAOYSA-N |
| Molecular Weight | 328.792 g/mol |
| SMILES | C(COCC(=O)OCCCC(C)C)(=O)OC1=C(C=CC=C1)Cl |