| SpectraBase Compound ID | 9Y5tgqKp9O3 |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-4-5-6-7-8-9-16-24-20(22)14-15-21(23)25-19-12-10-18(11-13-19)17(2)3/h10-15,17H,4-9,16H2,1-3H3/b15-14+ |
| InChIKey | JLSPVTYQORDMBB-CCEZHUSRSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IgiyZoR3c2d |
|---|---|
| Name | Fumaric acid, 4-isopropylphenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.214409442 u |
| Formula | C21H30O4 |
| InChI | InChI=1S/C21H30O4/c1-4-5-6-7-8-9-16-24-20(22)14-15-21(23)25-19-12-10-18(11-13-19)17(2)3/h10-15,17H,4-9,16H2,1-3H3/b15-14+ |
| InChIKey | JLSPVTYQORDMBB-CCEZHUSRSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | C(\C=C\C(OCCCCCCCC)=O)(OC1=CC=C(C=C1)C(C)C)=O |