| SpectraBase Spectrum ID |
B9AUYPmlfLz |
| Name |
Fumaric acid, isohexyl trans-hex-3-enyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
282.183109313 u |
| Formula |
C16H26O4 |
| InChI |
InChI=1S/C16H26O4/c1-4-5-6-7-12-19-15(17)10-11-16(18)20-13-8-9-14(2)3/h5-6,10-11,14H,4,7-9,12-13H2,1-3H3/b6-5+,11-10+ |
| InChIKey |
MRRWQERSRCFCQB-RINXSNKBSA-N |
| SMILES |
C(OCC\C=C\CC)(\C=C\C(OCCCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.908751 |
