| SpectraBase Compound ID | 434t1WxoVsU |
|---|---|
| InChI | InChI=1S/C14H20O4/c1-5-12(4)18-14(16)9-8-13(15)17-10-6-7-11(2)3/h1,8-9,11-12H,6-7,10H2,2-4H3/b9-8+ |
| InChIKey | CKXDTORUMTVBRD-CMDGGOBGSA-N |
| Mol Weight | 252.31 g/mol |
| Molecular Formula | C14H20O4 |
| Exact Mass | 252.136159 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3H0nBTJUOtZ |
|---|---|
| Name | Fumaric acid, but-3-yn-2-yl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 252.136159120 u |
| Formula | C14H20O4 |
| InChI | InChI=1S/C14H20O4/c1-5-12(4)18-14(16)9-8-13(15)17-10-6-7-11(2)3/h1,8-9,11-12H,6-7,10H2,2-4H3/b9-8+ |
| InChIKey | CKXDTORUMTVBRD-CMDGGOBGSA-N |
| Molecular Weight | 252.310 g/mol |
| SMILES | CC(C)CCCOC(\C=C\C(OC(C#C)C)=O)=O |