| SpectraBase Compound ID | CwlEX2wFlPu |
|---|---|
| InChI | InChI=1S/C12H20O3/c1-12(6-4-3-5-7-12)9-10(13)8-11(14)15-2/h3-9H2,1-2H3 |
| InChIKey | NBQPOUHRMQOWON-UHFFFAOYSA-N |
| Mol Weight | 212.29 g/mol |
| Molecular Formula | C12H20O3 |
| Exact Mass | 212.141245 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | hVp4DuldR1 |
|---|---|
| Name | Methyl 4-(1-methyl-1-cyclohexyl)-3-oxobutanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.141244501 u |
| Formula | C12H20O3 |
| InChI | InChI=1S/C12H20O3/c1-12(6-4-3-5-7-12)9-10(13)8-11(14)15-2/h3-9H2,1-2H3 |
| InChIKey | NBQPOUHRMQOWON-UHFFFAOYSA-N |
| Molecular Weight | 212.289 g/mol |
| SMILES | C(C(=O)OC)C(=O)CC1(C)CCCCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.864236 |