| SpectraBase Spectrum ID |
8xNNFemfbh |
| Name |
Fumaric acid, 3-phenylpropyl 2-ethylhexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
346.214409442 u |
| Formula |
C21H30O4 |
| InChI |
InChI=1S/C21H30O4/c1-3-5-10-18(4-2)17-25-21(23)15-14-20(22)24-16-9-13-19-11-7-6-8-12-19/h6-8,11-12,14-15,18H,3-5,9-10,13,16-17H2,1-2H3/b15-14+ |
| InChIKey |
ICMHFGNKYPKMBQ-CCEZHUSRSA-N |
| Molecular Weight |
346.467 g/mol |
| SMILES |
C(\C=C\C(OCC(CC)CCCC)=O)(OCCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962394 |
