| SpectraBase Spectrum ID |
Ad5RBvXCVa0 |
| Name |
Fumaric acid, hexyl 2-methylpentyl 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/c1-4-6-7-8-12-19-15(17)10-11-16(18)20-13-14(3)9-5-2/h10-11,14H,4-9,12-13H2,1-3H3/b11-10+ |
| InChIKey |
PDXREHWVPLHRJD-ZHACJKMWSA-N |
| SMILES |
C(OCC(C)CCC)(\C=C\C(OCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.977048 |
