| SpectraBase Compound ID | 6GSpbWBBgSf |
|---|---|
| InChI | InChI=1S/C20H18O4/c1-3-8-16(4-2)23-19(21)13-14-20(22)24-18-12-7-10-15-9-5-6-11-17(15)18/h5-7,9-14,16H,4H2,1-2H3/b14-13+ |
| InChIKey | JETJNBUPCORCLC-BUHFOSPRSA-N |
| Mol Weight | 322.36 g/mol |
| Molecular Formula | C20H18O4 |
| Exact Mass | 322.120509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3f0DWSD1TX1 |
|---|---|
| Name | Fumaric acid, naphth-1-yl hex-4-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.120509056 u |
| Formula | C20H18O4 |
| InChI | InChI=1S/C20H18O4/c1-3-8-16(4-2)23-19(21)13-14-20(22)24-18-12-7-10-15-9-5-6-11-17(15)18/h5-7,9-14,16H,4H2,1-2H3/b14-13+ |
| InChIKey | JETJNBUPCORCLC-BUHFOSPRSA-N |
| Molecular Weight | 322.360 g/mol |
| SMILES | C(\C=C\C(OC(CC)C#CC)=O)(OC1=CC=CC2=C1C=CC=C2)=O |