| SpectraBase Compound ID | CTUQl710LOU |
|---|---|
| InChI | InChI=1S/C21H31ClO5/c1-25-19-13-11-18(12-14-19)17-27-21(24)10-8-9-20(23)26-16-7-5-3-2-4-6-15-22/h11-14H,2-10,15-17H2,1H3 |
| InChIKey | VBUFEVSKMSIRTQ-UHFFFAOYSA-N |
| Mol Weight | 398.93 g/mol |
| Molecular Formula | C21H31ClO5 |
| Exact Mass | 398.186002 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2lhvXIZxXKb |
|---|---|
| Name | Glutaric acid, 8-chlorooctyl 4-methoxybenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.186001793 u |
| Formula | C21H31ClO5 |
| InChI | InChI=1S/C21H31ClO5/c1-25-19-13-11-18(12-14-19)17-27-21(24)10-8-9-20(23)26-16-7-5-3-2-4-6-15-22/h11-14H,2-10,15-17H2,1H3 |
| InChIKey | VBUFEVSKMSIRTQ-UHFFFAOYSA-N |
| Molecular Weight | 398.927 g/mol |
| SMILES | C(CCC(OCCCCCCCCCl)=O)C(OCC1=CC=C(C=C1)OC)=O |