| SpectraBase Compound ID | LrQdvAlIeYq |
|---|---|
| InChI | InChI=1S/C8H13BrO2/c1-7(5-6-9)3-4-8(10)11-2/h5H,3-4,6H2,1-2H3/b7-5+ |
| InChIKey | PIJFWZZQZKZLQP-FNORWQNLSA-N |
| Mol Weight | 221.09 g/mol |
| Molecular Formula | C8H13BrO2 |
| Exact Mass | 220.009893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IdmGZqRIF8q |
|---|---|
| Name | (E)-6-Bromo-4-methyl-4-hexenoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.009892657 u |
| Formula | C8H13BrO2 |
| InChI | InChI=1S/C8H13BrO2/c1-7(5-6-9)3-4-8(10)11-2/h5H,3-4,6H2,1-2H3/b7-5+ |
| InChIKey | PIJFWZZQZKZLQP-FNORWQNLSA-N |
| Molecular Weight | 221.094 g/mol |
| SMILES | C(=O)(CC\C(=C\CBr)C)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.98368 |