| SpectraBase Compound ID | siIyDCnJhY |
|---|---|
| InChI | InChI=1S/C12H18O/c1-4-12(13,5-2)11-8-6-10(3)7-9-11/h6-9,13H,4-5H2,1-3H3 |
| InChIKey | KGWBFXPHRGPYDW-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 | 7lshhTfjgON |
|---|---|
| Name | 3-(4-Methylphenyl)-3-pentanol |
| 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/c1-4-12(13,5-2)11-8-6-10(3)7-9-11/h6-9,13H,4-5H2,1-3H3 |
| InChIKey | KGWBFXPHRGPYDW-UHFFFAOYSA-N |
| Molecular Weight | 178.275 g/mol |
| SMILES | C(C=1C=CC(=CC1)C)(O)(CC)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921695 |