SpectraBase Spectrum ID |
I8lrdnIDHEL |
Name |
Propanoic acid, 3-(benzoyloxy)-2-methyl-, methyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
222.089208927 u |
Formula |
C12H14O4 |
InChI |
InChI=1S/C12H14O4/c1-9(11(13)15-2)8-16-12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
InChIKey |
WNADMYJZFVSGLU-UHFFFAOYSA-N |
Molecular Weight |
222.240 g/mol |
SMILES |
C1=CC(=CC=C1)C(OCC(C(OC)=O)C)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972066 |