| SpectraBase Compound ID | QkkO2vLRrY |
|---|---|
| InChI | InChI=1S/C18H24Cl2O5/c1-2-3-4-5-6-7-11-24-16(21)12-23-13-17(22)25-15-10-8-9-14(19)18(15)20/h8-10H,2-7,11-13H2,1H3 |
| InChIKey | MPCPJOYEFVBHLN-UHFFFAOYSA-N |
| Mol Weight | 391.29 g/mol |
| Molecular Formula | C18H24Cl2O5 |
| Exact Mass | 390.100079 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I7mHKTjw4J5 |
|---|---|
| Name | Diglycolic acid, 2,3-dichlorophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.100079268 u |
| Formula | C18H24Cl2O5 |
| InChI | InChI=1S/C18H24Cl2O5/c1-2-3-4-5-6-7-11-24-16(21)12-23-13-17(22)25-15-10-8-9-14(19)18(15)20/h8-10H,2-7,11-13H2,1H3 |
| InChIKey | MPCPJOYEFVBHLN-UHFFFAOYSA-N |
| Molecular Weight | 391.291 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCC)(=O)OC1=C(C(=CC=C1)Cl)Cl |