| SpectraBase Compound ID | BMSN5XbRi2V |
|---|---|
| InChI | InChI=1S/C17H30O4/c1-4-6-7-8-9-13-20-16(18)11-12-17(19)21-14-15(3)10-5-2/h11-12,15H,4-10,13-14H2,1-3H3/b12-11+ |
| InChIKey | ODNOMTBXFJOGNC-VAWYXSNFSA-N |
| Mol Weight | 298.42 g/mol |
| Molecular Formula | C17H30O4 |
| Exact Mass | 298.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4HH1zAUV1uA |
|---|---|
| Name | Fumaric acid, heptyl 2-methylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.214409442 u |
| Formula | C17H30O4 |
| InChI | InChI=1S/C17H30O4/c1-4-6-7-8-9-13-20-16(18)11-12-17(19)21-14-15(3)10-5-2/h11-12,15H,4-10,13-14H2,1-3H3/b12-11+ |
| InChIKey | ODNOMTBXFJOGNC-VAWYXSNFSA-N |
| SMILES | C(OCC(C)CCC)(\C=C\C(OCCCCCCC)=O)=O |