| SpectraBase Compound ID | 9NajrWzaQXE |
|---|---|
| InChI | InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)10-11-16(18)20-13-8-9-14(2)3/h5-6,10-11,14H,4,7-9,12-13H2,1-3H3/b6-5+,11-10+ |
| InChIKey | MRRWQERSRCFCQB-RINXSNKBSA-N |
| Mol Weight | 282.38 g/mol |
| Molecular Formula | C16H26O4 |
| Exact Mass | 282.183109 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fg7h2S3gD83 |
|---|---|
| Name | Fumaric acid, isohexyl trans-hex-3-enyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 282.183109313 u |
| Formula | C16H26O4 |
| InChI | InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)10-11-16(18)20-13-8-9-14(2)3/h5-6,10-11,14H,4,7-9,12-13H2,1-3H3/b6-5+,11-10+ |
| InChIKey | MRRWQERSRCFCQB-RINXSNKBSA-N |
| SMILES | C(OCC\C=C\CC)(\C=C\C(OCCCC(C)C)=O)=O |