| SpectraBase Compound ID | 5TSNXMqQYNZ |
|---|---|
| InChI | InChI=1S/C13H18O2/c1-4-10(3)15-13(14)12-8-6-11(5-2)7-9-12/h6-10H,4-5H2,1-3H3 |
| InChIKey | IWWGOKVUGWEBRC-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 | 3PAUiGcaWL4 |
|---|---|
| Name | 4-Ethylbenzoic 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/c1-4-10(3)15-13(14)12-8-6-11(5-2)7-9-12/h6-10H,4-5H2,1-3H3 |
| InChIKey | IWWGOKVUGWEBRC-UHFFFAOYSA-N |
| Molecular Weight | 206.285 g/mol |
| SMILES | C(OC(C=1C=CC(CC)=CC1)=O)(C)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.889867 |