| SpectraBase Compound ID | FNivQNpM4BQ |
|---|---|
| InChI | InChI=1S/C11H18O3/c1-3-11(10(13)14-2)8-6-4-5-7-9(11)12/h3-8H2,1-2H3 |
| InChIKey | PGIRBPIAXAOSBH-UHFFFAOYSA-N |
| Mol Weight | 198.26 g/mol |
| Molecular Formula | C11H18O3 |
| Exact Mass | 198.125594 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5G65fRiSgrE |
|---|---|
| Name | Methyl 1-ethyl-2-oxocycloheptanecarboxylate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.125594437 u |
| Formula | C11H18O3 |
| InChI | InChI=1S/C11H18O3/c1-3-11(10(13)14-2)8-6-4-5-7-9(11)12/h3-8H2,1-2H3 |
| InChIKey | PGIRBPIAXAOSBH-UHFFFAOYSA-N |
| Molecular Weight | 198.262 g/mol |
| SMILES | C1(C(=O)OC)(C(CCCCC1)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.801805 |