| SpectraBase Compound ID | HijrUR4Fh4r |
|---|---|
| InChI | InChI=1S/C22H37ClO4/c1-3-5-6-11-15-20(4-2)27-22(25)17-14-16-21(24)26-19-13-10-8-7-9-12-18-23/h20H,3-5,7-10,12-19H2,1-2H3 |
| InChIKey | MJQBFGSJEBIVMS-UHFFFAOYSA-N |
| Mol Weight | 401.0 g/mol |
| Molecular Formula | C22H37ClO4 |
| Exact Mass | 400.238037 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9QZYsRcBEDn |
|---|---|
| Name | Glutaric acid, 8-chlorooctyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.238037367 u |
| Formula | C22H37ClO4 |
| InChI | InChI=1S/C22H37ClO4/c1-3-5-6-11-15-20(4-2)27-22(25)17-14-16-21(24)26-19-13-10-8-7-9-12-18-23/h20H,3-5,7-10,12-19H2,1-2H3 |
| InChIKey | MJQBFGSJEBIVMS-UHFFFAOYSA-N |
| Molecular Weight | 400.987 g/mol |
| SMILES | C(CCC(OCCCCCCCCCl)=O)C(OC(CC)CC#CCCC)=O |