| SpectraBase Spectrum ID |
CbqdIUvSq8Y |
| Name |
Fumaric acid, 3-phenylpropyl 2,2-dichloroethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
330.042564391 u |
| Formula |
C15H16Cl2O4 |
| InChI |
InChI=1S/C15H16Cl2O4/c16-13(17)11-21-15(19)9-8-14(18)20-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+ |
| InChIKey |
ZEOSAQHXBMFYTC-CMDGGOBGSA-N |
| Molecular Weight |
331.195 g/mol |
| SMILES |
C(\C=C\C(OCC(Cl)Cl)=O)(OCCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.865196 |
