| SpectraBase Compound ID | I4LjTzlSvqm |
|---|---|
| InChI | InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | GTKUPJHQSAPWLL-UHFFFAOYSA-N |
| Mol Weight | 186.29 g/mol |
| Molecular Formula | C11H22O2 |
| Exact Mass | 186.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KhQsVfWaDsY |
|---|---|
| Name | Butanoic acid, 1-methylhexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 186.161979946 u |
| Formula | C11H22O2 |
| InChI | InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 |
| InChIKey | GTKUPJHQSAPWLL-UHFFFAOYSA-N |
| Molecular Weight | 186.295 g/mol |
| SMILES | C(OC(CCC)=O)(CCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.983615 |