| SpectraBase Compound ID | 9a4ZswY6cqY |
|---|---|
| InChI | InChI=1S/C18H23ClO4/c1-3-4-5-6-14(2)23-18(21)12-11-17(20)22-13-15-7-9-16(19)10-8-15/h7-12,14H,3-6,13H2,1-2H3/b12-11+ |
| InChIKey | CUMZQXHDJYYOMQ-VAWYXSNFSA-N |
| Mol Weight | 338.83 g/mol |
| Molecular Formula | C18H23ClO4 |
| Exact Mass | 338.128487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1vH0o2rOFX1 |
|---|---|
| Name | Fumaric acid, 4-chlorobenzyl hept-2-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.128486917 u |
| Formula | C18H23ClO4 |
| InChI | InChI=1S/C18H23ClO4/c1-3-4-5-6-14(2)23-18(21)12-11-17(20)22-13-15-7-9-16(19)10-8-15/h7-12,14H,3-6,13H2,1-2H3/b12-11+ |
| InChIKey | CUMZQXHDJYYOMQ-VAWYXSNFSA-N |
| Molecular Weight | 338.831 g/mol |
| SMILES | C(\C=C\C(OC(C)CCCCC)=O)(OCC1=CC=C(C=C1)Cl)=O |