| SpectraBase Compound ID | 9S2WvuWacnN |
|---|---|
| InChI | InChI=1S/C8H16O2S/c1-8(2,3)5-7(9)6-11(4)10/h5-6H2,1-4H3 |
| InChIKey | YNBYXFQVEWUZED-UHFFFAOYSA-N |
| Mol Weight | 176.27 g/mol |
| Molecular Formula | C8H16O2S |
| Exact Mass | 176.087101 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GsUrKJKsscG |
|---|---|
| Name | 4,4-Dimethyl-1-(methylsulfinyl)-2-pentanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.087100927 u |
| Formula | C8H16O2S |
| InChI | InChI=1S/C8H16O2S/c1-8(2,3)5-7(9)6-11(4)10/h5-6H2,1-4H3 |
| InChIKey | YNBYXFQVEWUZED-UHFFFAOYSA-N |
| Molecular Weight | 176.274 g/mol |
| SMILES | C(S(=O)C)C(=O)CC(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.807064 |