| SpectraBase Compound ID | 1sYIaNeKeK7 |
|---|---|
| InChI | InChI=1S/C12H17BrO2/c1-3-4-5-8-15-11-7-6-10(13)9-12(11)14-2/h6-7,9H,3-5,8H2,1-2H3 |
| InChIKey | WAMLXMFKQMTWHD-UHFFFAOYSA-N |
| Mol Weight | 273.17 g/mol |
| Molecular Formula | C12H17BrO2 |
| Exact Mass | 272.041193 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CmtcsIFyCLx |
|---|---|
| Name | 4-Bromoguaiacol, pentyl ether |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.041192785 u |
| Formula | C12H17BrO2 |
| InChI | InChI=1S/C12H17BrO2/c1-3-4-5-8-15-11-7-6-10(13)9-12(11)14-2/h6-7,9H,3-5,8H2,1-2H3 |
| InChIKey | WAMLXMFKQMTWHD-UHFFFAOYSA-N |
| Molecular Weight | 273.170 g/mol |
| SMILES | C1(=CC(=CC=C1OCCCCC)Br)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.973655 |