| SpectraBase Compound ID | CQQLwiDKdXn |
|---|---|
| InChI | InChI=1S/C18H32O4/c1-5-8-10-16(7-3)14-22-18(20)12-11-17(19)21-13-15(4)9-6-2/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11+ |
| InChIKey | MDUKDEAVKVEWIZ-VAWYXSNFSA-N |
| Mol Weight | 312.5 g/mol |
| Molecular Formula | C18H32O4 |
| Exact Mass | 312.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JUdIt2aTf5Z |
|---|---|
| Name | Fumaric acid, 2-methylpentyl 2-ethylhexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.230059506 u |
| Formula | C18H32O4 |
| InChI | InChI=1S/C18H32O4/c1-5-8-10-16(7-3)14-22-18(20)12-11-17(19)21-13-15(4)9-6-2/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11+ |
| InChIKey | MDUKDEAVKVEWIZ-VAWYXSNFSA-N |
| Molecular Weight | 312.450 g/mol |
| SMILES | C(\C=C\C(OCC(CC)CCCC)=O)(OCC(C)CCC)=O |