| SpectraBase Compound ID | HVQblWqyzAf |
|---|---|
| InChI | InChI=1S/C12H18O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12-13H,2-3,7,10H2,1H3 |
| InChIKey | HICVLDGMWDLPEH-UHFFFAOYSA-N |
| Mol Weight | 178.27 g/mol |
| Molecular Formula | C12H18O |
| Exact Mass | 178.135765 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | tMLFGAQkB |
|---|---|
| Name | Benzeneethanol, .beta.-butyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.135765199 u |
| Formula | C12H18O |
| InChI | InChI=1S/C12H18O/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12-13H,2-3,7,10H2,1H3 |
| InChIKey | HICVLDGMWDLPEH-UHFFFAOYSA-N |
| Molecular Weight | 178.275 g/mol |
| SMILES | C1=CC=CC=C1C(CO)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977025 |