| SpectraBase Compound ID | 41XjvTdLEDc |
|---|---|
| InChI | InChI=1S/C8H13Cl3O2/c1-2-13-7(12)5-3-4-6-8(9,10)11/h2-6H2,1H3 |
| InChIKey | AWXUQIGSXMVPFP-UHFFFAOYSA-N |
| Mol Weight | 247.55 g/mol |
| Molecular Formula | C8H13Cl3O2 |
| Exact Mass | 245.998113 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 29Bd8GddtBc |
|---|---|
| Name | Hexanoic acid, 6,6,6-trichloro-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 245.998112757 u |
| Formula | C8H13Cl3O2 |
| InChI | InChI=1S/C8H13Cl3O2/c1-2-13-7(12)5-3-4-6-8(9,10)11/h2-6H2,1H3 |
| InChIKey | AWXUQIGSXMVPFP-UHFFFAOYSA-N |
| Molecular Weight | 247.549 g/mol |
| SMILES | C(CCCC(OCC)=O)C(Cl)(Cl)Cl |