| SpectraBase Spectrum ID |
G1TUNBZgj97 |
| Name |
Dimethylmalonic acid, 4-acetylphenyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
292.131073739 u |
| Formula |
C16H20O5 |
| InChI |
InChI=1S/C16H20O5/c1-5-10-20-14(18)16(3,4)15(19)21-13-8-6-12(7-9-13)11(2)17/h6-9H,5,10H2,1-4H3 |
| InChIKey |
ATCKDCIGTISFHB-UHFFFAOYSA-N |
| SMILES |
C1=C(C=CC(=C1)OC(C(C)(C(OCCC)=O)C)=O)C(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.961693 |
