| SpectraBase Compound ID | M2MDhhU8hM |
|---|---|
| InChI | InChI=1S/C11H22O2/c1-5-9(2)6-7-10(3)8-11(12)13-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | GHVLZOQDODBSTB-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 | 1kfNsSR362A |
|---|---|
| Name | Octanoic acid, 3,6-dimethyl-, 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/c1-5-9(2)6-7-10(3)8-11(12)13-4/h9-10H,5-8H2,1-4H3 |
| InChIKey | GHVLZOQDODBSTB-UHFFFAOYSA-N |
| Molecular Weight | 186.295 g/mol |
| SMILES | C(C(CCC(CC)C)C)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964857 |