| SpectraBase Compound ID | J6X4CtOKbCu |
|---|---|
| InChI | InChI=1S/C13H16O2/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-8H,1-4H3 |
| InChIKey | CLKRECFJTSUZKZ-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 | HiH9oC8aEsC |
|---|---|
| Name | 1-(4-Tert-butylphenyl)propane-1,2-dione |
| 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/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-8H,1-4H3 |
| InChIKey | CLKRECFJTSUZKZ-UHFFFAOYSA-N |
| Molecular Weight | 204.269 g/mol |
| SMILES | C=1C=C(C=CC1C(C)(C)C)C(C(=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.925553 |