| SpectraBase Compound ID | JI21uzWLQQ |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-5-9(11(13)7-3)10(6-2)12(14)8-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | OTEBYQWURPZTIK-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AUsVDHtrAYS |
|---|---|
| Name | 4,5-Diethyl-3,6-octandione |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-5-9(11(13)7-3)10(6-2)12(14)8-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | OTEBYQWURPZTIK-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(C(C(C(CC)=O)CC)CC)(CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.949399 |