| SpectraBase Compound ID | CcA9fat11YU |
|---|---|
| InChI | InChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3 |
| InChIKey | TVWLTEBHPHOPQU-UHFFFAOYSA-N |
| Mol Weight | 397.0 g/mol |
| Molecular Formula | C22H33ClO4 |
| Exact Mass | 396.206737 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GGCA4FJATq6 |
|---|---|
| Name | Sebacic acid, butyl 2-chlorophenethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.206737239 u |
| Formula | C22H33ClO4 |
| InChI | InChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3 |
| InChIKey | TVWLTEBHPHOPQU-UHFFFAOYSA-N |
| Molecular Weight | 396.955 g/mol |
| SMILES | C(CCCCCCCC(OCCC1=C(C=CC=C1)Cl)=O)C(OCCCC)=O |