| SpectraBase Compound ID | 2CHKnL55FZK |
|---|---|
| InChI | InChI=1S/C18H25ClO5/c1-2-3-4-5-6-9-12-23-17(20)13-22-14-18(21)24-16-11-8-7-10-15(16)19/h7-8,10-11H,2-6,9,12-14H2,1H3 |
| InChIKey | SCKXDSAXFUFACC-UHFFFAOYSA-N |
| Mol Weight | 356.85 g/mol |
| Molecular Formula | C18H25ClO5 |
| Exact Mass | 356.139052 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JsEXlwLIHpD |
|---|---|
| Name | Diglycolic acid, 2-chlorophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.139051600 u |
| Formula | C18H25ClO5 |
| InChI | InChI=1S/C18H25ClO5/c1-2-3-4-5-6-9-12-23-17(20)13-22-14-18(21)24-16-11-8-7-10-15(16)19/h7-8,10-11H,2-6,9,12-14H2,1H3 |
| InChIKey | SCKXDSAXFUFACC-UHFFFAOYSA-N |
| Molecular Weight | 356.846 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCC)(=O)OC1=C(C=CC=C1)Cl |