| SpectraBase Compound ID | 2a1B0nYKlil |
|---|---|
| InChI | InChI=1S/C13H14O2/c1-13(2,3)10-8-9-6-4-5-7-11(9)15-12(10)14/h4-8H,1-3H3 |
| InChIKey | XHDYZSTXPQVFQJ-UHFFFAOYSA-N |
| Mol Weight | 202.25 g/mol |
| Molecular Formula | C13H14O2 |
| Exact Mass | 202.09938 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9xCpiaqBCUl |
|---|---|
| Name | 3-Tert-butyl-1-benzopyran-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 202.099379689 u |
| Formula | C13H14O2 |
| InChI | InChI=1S/C13H14O2/c1-13(2,3)10-8-9-6-4-5-7-11(9)15-12(10)14/h4-8H,1-3H3 |
| InChIKey | XHDYZSTXPQVFQJ-UHFFFAOYSA-N |
| Molecular Weight | 202.253 g/mol |
| SMILES | C=1(C(OC2=C(C1)C=CC=C2)=O)C(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.931682 |