| SpectraBase Spectrum ID |
8479Yxw60ZX |
| Name |
Fumaric acid, 3-methylphenyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
248.104858991 u |
| Formula |
C14H16O4 |
| InChI |
InChI=1S/C14H16O4/c1-3-9-17-13(15)7-8-14(16)18-12-6-4-5-11(2)10-12/h4-8,10H,3,9H2,1-2H3/b8-7+ |
| InChIKey |
FAYDFCVLWOLNFV-BQYQJAHWSA-N |
| Molecular Weight |
248.278 g/mol |
| SMILES |
C1=C(C=CC=C1C)OC(\C=C\C(=O)OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.820867 |
