| SpectraBase Compound ID | 6Nr8yY6XFqY |
|---|---|
| InChI | InChI=1S/C18H25ClO5/c1-2-3-4-5-6-11-23-17(20)13-22-14-18(21)24-12-15-7-9-16(19)10-8-15/h7-10H,2-6,11-14H2,1H3 |
| InChIKey | QEMHAGHLUIHXER-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 | 3Lyw7Rrnjtk |
|---|---|
| Name | Diglycolic acid, 4-chlorobenzyl heptyl 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/c1-2-3-4-5-6-11-23-17(20)13-22-14-18(21)24-12-15-7-9-16(19)10-8-15/h7-10H,2-6,11-14H2,1H3 |
| InChIKey | QEMHAGHLUIHXER-UHFFFAOYSA-N |
| Molecular Weight | 356.846 g/mol |
| SMILES | C(COCC(=O)OCCCCCCC)(=O)OCC1=CC=C(C=C1)Cl |