| SpectraBase Compound ID | 6ocHTxBZQfr |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+ |
| InChIKey | BXLSKVVHVVMXOV-BQYQJAHWSA-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 | LM8j23AmMRT |
|---|---|
| Name | 3-Octenoic acid, isobutyl 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/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+ |
| InChIKey | BXLSKVVHVVMXOV-BQYQJAHWSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(\C=C\CCCC)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956803 |