| SpectraBase Compound ID | CDgo8HNGsOu |
|---|---|
| InChI | InChI=1S/C9H16O2S/c1-4-9(11)8(6-12-3)5-7(2)10/h8H,4-6H2,1-3H3 |
| InChIKey | FOCCFQMEFFEDEF-UHFFFAOYSA-N |
| Mol Weight | 188.28 g/mol |
| Molecular Formula | C9H16O2S |
| Exact Mass | 188.087101 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CvHB0rx0jCI |
|---|---|
| Name | 4-(Methylsulfanylmethyl)heptane-2,5-dione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 188.087100927 u |
| Formula | C9H16O2S |
| InChI | InChI=1S/C9H16O2S/c1-4-9(11)8(6-12-3)5-7(2)10/h8H,4-6H2,1-3H3 |
| InChIKey | FOCCFQMEFFEDEF-UHFFFAOYSA-N |
| Molecular Weight | 188.285 g/mol |
| SMILES | CC(CC(C(CC)=O)CSC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855799 |