| SpectraBase Spectrum ID |
2ebSS3jruAW |
| Name |
Benzenebutanoic acid, .gamma.-oxo-, ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
206.094294308 u |
| Formula |
C12H14O3 |
| InChI |
InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| InChIKey |
BRUOEHVDTAORQY-UHFFFAOYSA-N |
| Molecular Weight |
206.241 g/mol |
| SMILES |
C(C(=O)C1=CC=CC=C1)CC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.948827 |
