| SpectraBase Compound ID | 2QUXtYs5Y60 |
|---|---|
| InChI | InChI=1S/C12H19Cl3O4/c1-9(2)7-18-10(16)5-3-4-6-11(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3 |
| InChIKey | WCZCRIWZFCEPMP-UHFFFAOYSA-N |
| Mol Weight | 333.64 g/mol |
| Molecular Formula | C12H19Cl3O4 |
| Exact Mass | 332.034892 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 75xEyMY2ctM |
|---|---|
| Name | Adipic acid, isobutyl 2,2,2-trichloroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.034892188 u |
| Formula | C12H19Cl3O4 |
| InChI | InChI=1S/C12H19Cl3O4/c1-9(2)7-18-10(16)5-3-4-6-11(17)19-8-12(13,14)15/h9H,3-8H2,1-2H3 |
| InChIKey | WCZCRIWZFCEPMP-UHFFFAOYSA-N |
| Molecular Weight | 333.639 g/mol |
| SMILES | C(CCCCC(OCC(Cl)(Cl)Cl)=O)(OCC(C)C)=O |