| SpectraBase Spectrum ID |
9KFRsKeY16C |
| Name |
4-(4-Chlorophenyl)-2-methyl-4-oxobutanoic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
240.055321976 u |
| Formula |
C12H13ClO3 |
| InChI |
InChI=1S/C12H13ClO3/c1-8(12(15)16-2)7-11(14)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3 |
| InChIKey |
LYIMOFCGNVDHEY-UHFFFAOYSA-N |
| Molecular Weight |
240.686 g/mol |
| SMILES |
C(CC(C(=O)OC)C)(C=1C=CC(=CC1)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.882573 |
