| SpectraBase Spectrum ID |
JP9moOJrfdi |
| Name |
Fumaric acid, isobutyl 2-phenylethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
276.136159120 u |
| Formula |
C16H20O4 |
| InChI |
InChI=1S/C16H20O4/c1-13(2)12-20-16(18)9-8-15(17)19-11-10-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b9-8+ |
| InChIKey |
KTSHBUDPUFWWNY-CMDGGOBGSA-N |
| SMILES |
C(\C=C\C(OCC(C)C)=O)(OCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.976848 |
