| SpectraBase Compound ID | 27LEEizSYSg |
|---|---|
| InChI | InChI=1S/C14H21Cl3O4/c1-2-3-4-5-6-7-10-20-12(18)8-9-13(19)21-11-14(15,16)17/h8-9H,2-7,10-11H2,1H3/b9-8+ |
| InChIKey | ZKKSUBLUEFJBSP-CMDGGOBGSA-N |
| Mol Weight | 359.68 g/mol |
| Molecular Formula | C14H21Cl3O4 |
| Exact Mass | 358.050542 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | rEfc2uKRun |
|---|---|
| Name | Fumaric acid, octyl 2,2,2-trichloroethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.050542252 u |
| Formula | C14H21Cl3O4 |
| InChI | InChI=1S/C14H21Cl3O4/c1-2-3-4-5-6-7-10-20-12(18)8-9-13(19)21-11-14(15,16)17/h8-9H,2-7,10-11H2,1H3/b9-8+ |
| InChIKey | ZKKSUBLUEFJBSP-CMDGGOBGSA-N |
| Molecular Weight | 359.677 g/mol |
| SMILES | C(OCC(Cl)(Cl)Cl)(\C=C\C(OCCCCCCCC)=O)=O |