| SpectraBase Spectrum ID |
qN2QieAfMA |
| Name |
Fumaric acid, 2-ethylhexyl hex-4-yn-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
308.198759378 u |
| Formula |
C18H28O4 |
| InChI |
InChI=1S/C18H28O4/c1-5-9-11-15(7-3)14-21-17(19)12-13-18(20)22-16(8-4)10-6-2/h12-13,15-16H,5,7-9,11,14H2,1-4H3/b13-12+ |
| InChIKey |
WEHJCDUZBXYJRK-OUKQBFOZSA-N |
| Molecular Weight |
308.418 g/mol |
| SMILES |
C(\C=C\C(OC(CC)C#CC)=O)(OCC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.983443 |
