| SpectraBase Compound ID | DTTez74u2QN |
|---|---|
| InChI | InChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| InChIKey | WSCMURDYEUVWJE-UHFFFAOYSA-N |
| Mol Weight | 206.28 g/mol |
| Molecular Formula | C13H18O2 |
| Exact Mass | 206.13068 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | K5Gt2UJT4HN |
|---|---|
| Name | Benzenepropanoic acid, 2-butyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 206.130679818 u |
| Formula | C13H18O2 |
| InChI | InChI=1S/C13H18O2/c1-3-11(2)15-13(14)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| InChIKey | WSCMURDYEUVWJE-UHFFFAOYSA-N |
| Molecular Weight | 206.285 g/mol |
| SMILES | C1=CC(CCC(=O)OC(CC)C)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.970132 |