| SpectraBase Compound ID | 7WZYbAWHTn8 |
|---|---|
| InChI | InChI=1S/C17H30O4/c1-4-7-8-9-10-14-20-16(18)12-13-17(19)21-15(6-3)11-5-2/h12-13,15H,4-11,14H2,1-3H3/b13-12+ |
| InChIKey | HDGRXVNFBQPGMR-OUKQBFOZSA-N |
| Mol Weight | 298.42 g/mol |
| Molecular Formula | C17H30O4 |
| Exact Mass | 298.214409 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6SfA0qbp7Q1 |
|---|---|
| Name | Fumaric acid, heptyl 3-hexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.214409442 u |
| Formula | C17H30O4 |
| InChI | InChI=1S/C17H30O4/c1-4-7-8-9-10-14-20-16(18)12-13-17(19)21-15(6-3)11-5-2/h12-13,15H,4-11,14H2,1-3H3/b13-12+ |
| InChIKey | HDGRXVNFBQPGMR-OUKQBFOZSA-N |
| SMILES | C(OC(CC)CCC)(\C=C\C(OCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.881757 |