| SpectraBase Compound ID | 292y5K4PfW5 |
|---|---|
| InChI | InChI=1S/C17H21ClO4/c1-13(2)4-3-11-21-16(19)9-10-17(20)22-12-14-5-7-15(18)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3/b10-9+ |
| InChIKey | TZXNMDBHVFWFOL-MDZDMXLPSA-N |
| Mol Weight | 324.8 g/mol |
| Molecular Formula | C17H21ClO4 |
| Exact Mass | 324.112837 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B70bT6HNleA |
|---|---|
| Name | Fumaric acid, 4-chlorobenzyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.112836852 u |
| Formula | C17H21ClO4 |
| InChI | InChI=1S/C17H21ClO4/c1-13(2)4-3-11-21-16(19)9-10-17(20)22-12-14-5-7-15(18)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3/b10-9+ |
| InChIKey | TZXNMDBHVFWFOL-MDZDMXLPSA-N |
| Molecular Weight | 324.804 g/mol |
| SMILES | CC(C)CCCOC(\C=C\C(OCC1=CC=C(C=C1)Cl)=O)=O |