| SpectraBase Compound ID | 5LWf2axA5Ak |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3 |
| InChIKey | GEDRGVNPMIOGRX-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 27PhpZbqCkD |
|---|---|
| Name | 4-Pentenoic acid, 2-methyl-, hexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,11H,2,4,6-10H2,1,3H3 |
| InChIKey | GEDRGVNPMIOGRX-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(C(C(OCCCCCC)=O)C)C=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.846914 |