| SpectraBase Compound ID | D7T2WxZpkdr |
|---|---|
| InChI | InChI=1S/C11H22O2/c1-5-6-10(7-9(2)3)8-11(12)13-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | BMRNRWLEURSYTO-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 | A9UoWON4NnI |
|---|---|
| Name | 5-Methyl-3-propylhexanoic acid, methyl 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/c1-5-6-10(7-9(2)3)8-11(12)13-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | BMRNRWLEURSYTO-UHFFFAOYSA-N |
| Molecular Weight | 186.295 g/mol |
| SMILES | C(C)(CC(CCC)CC(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.984845 |