| SpectraBase Compound ID | 2iePbIO9rmL |
|---|---|
| InChI | InChI=1S/C13H16O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4-8H,9H2,1-3H3 |
| InChIKey | DTWKHCCYFGKBMV-UHFFFAOYSA-N |
| Mol Weight | 204.27 g/mol |
| Molecular Formula | C13H16O2 |
| Exact Mass | 204.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Dup0XmT5HEZ |
|---|---|
| Name | p-Toluic acid, 3-methylbut-2-enyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 204.115029753 u |
| Formula | C13H16O2 |
| InChI | InChI=1S/C13H16O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4-8H,9H2,1-3H3 |
| InChIKey | DTWKHCCYFGKBMV-UHFFFAOYSA-N |
| Molecular Weight | 204.269 g/mol |
| SMILES | C(=O)(OCC=C(C)C)C=1C=CC(C)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870198 |