| SpectraBase Compound ID | JVmKeRYw60x |
|---|---|
| InChI | InChI=1S/C13H18O2/c1-4-7-11(3)15-13(14)12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3 |
| InChIKey | JWCMJJYGTCQQIF-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 | FsXyXOeIK0A |
|---|---|
| Name | o-Toluic acid, 2-pentyl 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/c1-4-7-11(3)15-13(14)12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3 |
| InChIKey | JWCMJJYGTCQQIF-UHFFFAOYSA-N |
| Molecular Weight | 206.285 g/mol |
| SMILES | C(OC(C=1C(=CC=CC1)C)=O)(C)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.924633 |