| SpectraBase Compound ID | 26lti38DSfb |
|---|---|
| InChI | InChI=1S/C19H30O4/c1-5-7-8-9-12-17(6-2)23-19(21)14-13-18(20)22-15-10-11-16(3)4/h13-14,16-17H,5-7,10-12,15H2,1-4H3/b14-13+ |
| InChIKey | DTKYTPZKUYPNTA-BUHFOSPRSA-N |
| Mol Weight | 322.45 g/mol |
| Molecular Formula | C19H30O4 |
| Exact Mass | 322.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ZFUIjPsJ7J |
|---|---|
| Name | Fumaric acid, isohexyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.214409442 u |
| Formula | C19H30O4 |
| InChI | InChI=1S/C19H30O4/c1-5-7-8-9-12-17(6-2)23-19(21)14-13-18(20)22-15-10-11-16(3)4/h13-14,16-17H,5-7,10-12,15H2,1-4H3/b14-13+ |
| InChIKey | DTKYTPZKUYPNTA-BUHFOSPRSA-N |
| Molecular Weight | 322.445 g/mol |
| SMILES | C(\C=C\C(OCCCC(C)C)=O)(OC(CC#CCCC)CC)=O |