| SpectraBase Compound ID | 20qf2QAmDS8 |
|---|---|
| InChI | InChI=1S/C12H16O/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-8H,4-5H2,1-3H3 |
| InChIKey | ZDQVLVGNNCOQLW-UHFFFAOYSA-N |
| Mol Weight | 176.26 g/mol |
| Molecular Formula | C12H16O |
| Exact Mass | 176.120115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5prFcHavuYI |
|---|---|
| Name | 1-(2,5-Dimethylphenyl)-1-butanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.120115134 u |
| Formula | C12H16O |
| InChI | InChI=1S/C12H16O/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-8H,4-5H2,1-3H3 |
| InChIKey | ZDQVLVGNNCOQLW-UHFFFAOYSA-N |
| Molecular Weight | 176.259 g/mol |
| SMILES | C=1(C(=O)CCC)C(=CC=C(C1)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950195 |