| SpectraBase Compound ID | F3Xx4aSqYBN |
|---|---|
| InChI | InChI=1S/C12H17Cl/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3 |
| InChIKey | CVOBIOVONMMYGZ-UHFFFAOYSA-N |
| Mol Weight | 196.72 g/mol |
| Molecular Formula | C12H17Cl |
| Exact Mass | 196.101878 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ADFHT7uyR3p |
|---|---|
| Name | 1-Tert-butyl-4-(1-chloroethyl)benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.101878247 u |
| Formula | C12H17Cl |
| InChI | InChI=1S/C12H17Cl/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3 |
| InChIKey | CVOBIOVONMMYGZ-UHFFFAOYSA-N |
| Molecular Weight | 196.721 g/mol |
| SMILES | C1=C(C=CC(=C1)C(C)(C)C)C(Cl)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955574 |