| SpectraBase Compound ID | EHzuQyAaMCk |
|---|---|
| InChI | InChI=1S/C16H28O4/c1-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13-16(2,3)4/h10-11H,5-9,12-13H2,1-4H3/b11-10+ |
| InChIKey | OPUOPSBDFAIYLH-ZHACJKMWSA-N |
| Mol Weight | 284.4 g/mol |
| Molecular Formula | C16H28O4 |
| Exact Mass | 284.198759 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8cVOiwnIWe8 |
|---|---|
| Name | Fumaric acid, heptyl neopentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.198759378 u |
| Formula | C16H28O4 |
| InChI | InChI=1S/C16H28O4/c1-5-6-7-8-9-12-19-14(17)10-11-15(18)20-13-16(2,3)4/h10-11H,5-9,12-13H2,1-4H3/b11-10+ |
| InChIKey | OPUOPSBDFAIYLH-ZHACJKMWSA-N |
| SMILES | C(OC(\C=C\C(OCC(C)(C)C)=O)=O)CCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.872634 |