| SpectraBase Compound ID | CX9T0ABj0vN |
|---|---|
| InChI | InChI=1S/C13H18O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3 |
| InChIKey | QCHDRUGIAZBPGB-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 | 2xBESbCwPkF |
|---|---|
| Name | 5-Phenylpentanoic acid ethyl 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/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3 |
| InChIKey | QCHDRUGIAZBPGB-UHFFFAOYSA-N |
| Molecular Weight | 206.285 g/mol |
| SMILES | C1(CCCCC(=O)OCC)=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.978453 |