| SpectraBase Compound ID | 36mlJoF0WAa |
|---|---|
| InChI | InChI=1S/C16H18Cl2O4/c1-11(2)5-4-10-21-14(19)8-9-15(20)22-16-12(17)6-3-7-13(16)18/h3,6-9,11H,4-5,10H2,1-2H3/b9-8+ |
| InChIKey | UBNCGTKAXNOQGX-CMDGGOBGSA-N |
| Mol Weight | 345.22 g/mol |
| Molecular Formula | C16H18Cl2O4 |
| Exact Mass | 344.058214 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GPJJMZI81wV |
|---|---|
| Name | Fumaric acid, 2,6-dichlorophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.058214456 u |
| Formula | C16H18Cl2O4 |
| InChI | InChI=1S/C16H18Cl2O4/c1-11(2)5-4-10-21-14(19)8-9-15(20)22-16-12(17)6-3-7-13(16)18/h3,6-9,11H,4-5,10H2,1-2H3/b9-8+ |
| InChIKey | UBNCGTKAXNOQGX-CMDGGOBGSA-N |
| Molecular Weight | 345.222 g/mol |
| SMILES | CC(CCCOC(\C=C\C(OC1=C(C=CC=C1Cl)Cl)=O)=O)C |