| SpectraBase Compound ID | JBbaxEVQrAZ |
|---|---|
| InChI | InChI=1S/C12H23BrO2/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13/h2-11H2,1H3 |
| InChIKey | LFRPTQQSQAPCGJ-UHFFFAOYSA-N |
| Mol Weight | 279.22 g/mol |
| Molecular Formula | C12H23BrO2 |
| Exact Mass | 278.088143 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3gEvJr81UKY |
|---|---|
| Name | 6-Bromohexanoic acid, hexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 278.088142979 u |
| Formula | C12H23BrO2 |
| InChI | InChI=1S/C12H23BrO2/c1-2-3-4-8-11-15-12(14)9-6-5-7-10-13/h2-11H2,1H3 |
| InChIKey | LFRPTQQSQAPCGJ-UHFFFAOYSA-N |
| Molecular Weight | 279.218 g/mol |
| SMILES | C(CCBr)CCC(OCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.890608 |