| SpectraBase Spectrum ID |
39uttxj1J0T |
| Name |
Fumaric acid, 2-phenethyl hept-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.183109313 u |
| Formula |
C19H26O4 |
| InChI |
InChI=1S/C19H26O4/c1-3-4-6-9-16(2)23-19(21)13-12-18(20)22-15-14-17-10-7-5-8-11-17/h5,7-8,10-13,16H,3-4,6,9,14-15H2,1-2H3/b13-12+ |
| InChIKey |
NAZVGKODDTWYIY-OUKQBFOZSA-N |
| Molecular Weight |
318.413 g/mol |
| SMILES |
C(\C=C\C(OC(C)CCCCC)=O)(OCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929868 |
