| SpectraBase Spectrum ID |
6OHnwORjzRi |
| Name |
Fumaric acid, 2,4,4-trimethylpentyl 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/c1-7-9-15(8-2)22-17(20)11-10-16(19)21-13-14(3)12-18(4,5)6/h10-11,14-15H,8,12-13H2,1-6H3/b11-10+ |
| InChIKey |
YDESRAGTKNNVKN-ZHACJKMWSA-N |
| Molecular Weight |
308.418 g/mol |
| SMILES |
C(\C=C\C(OC(CC)C#CC)=O)(OCC(CC(C)(C)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921011 |
