| SpectraBase Compound ID | DRmeXcjYRqh |
|---|---|
| InChI | InChI=1S/C17H21ClO4/c1-2-3-4-5-6-13-21-16(19)11-12-17(20)22-15-9-7-14(18)8-10-15/h7-12H,2-6,13H2,1H3/b12-11+ |
| InChIKey | LXRPYZGHKQYBOO-VAWYXSNFSA-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 | 4UwmKgDUv5U |
|---|---|
| Name | Fumaric acid, 4-chlorophenyl heptyl 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/c1-2-3-4-5-6-13-21-16(19)11-12-17(20)22-15-9-7-14(18)8-10-15/h7-12H,2-6,13H2,1H3/b12-11+ |
| InChIKey | LXRPYZGHKQYBOO-VAWYXSNFSA-N |
| Molecular Weight | 324.804 g/mol |
| SMILES | C(\C=C\C(OC1=CC=C(C=C1)Cl)=O)(OCCCCCCC)=O |