| SpectraBase Compound ID | Ewh7eZofn9x |
|---|---|
| InChI | InChI=1S/C16H17Cl3O4/c1-10(2)4-3-7-22-15(20)5-6-16(21)23-14-9-12(18)11(17)8-13(14)19/h5-6,8-10H,3-4,7H2,1-2H3/b6-5+ |
| InChIKey | OCSRHJAISVNNIV-AATRIKPKSA-N |
| Mol Weight | 379.67 g/mol |
| Molecular Formula | C16H17Cl3O4 |
| Exact Mass | 378.019242 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5aMl6fGwWAU |
|---|---|
| Name | Fumaric acid, isohexyl 2,4,5-trichlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 378.019242123 u |
| Formula | C16H17Cl3O4 |
| InChI | InChI=1S/C16H17Cl3O4/c1-10(2)4-3-7-22-15(20)5-6-16(21)23-14-9-12(18)11(17)8-13(14)19/h5-6,8-10H,3-4,7H2,1-2H3/b6-5+ |
| InChIKey | OCSRHJAISVNNIV-AATRIKPKSA-N |
| Molecular Weight | 379.667 g/mol |
| SMILES | C(OC1=CC(=C(C=C1Cl)Cl)Cl)(\C=C\C(OCCCC(C)C)=O)=O |