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5-Tert.-butyl-2-chloromethyl-1,3-dimethyl-benzene

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

5-Tert.-butyl-2-chloromethyl-1,3-dimethyl-benzene
SpectraBase Compound ID J2R6Qmzsjf9
InChI InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3
InChIKey SELSXVIZHNFFRV-UHFFFAOYSA-N
Mol Weight 210.75 g/mol
Molecular Formula C13H19Cl
Exact Mass 210.117528 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ILjsii5rYHt
Name 5-Tert.-butyl-2-chloromethyl-1,3-dimethyl-benzene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 210.117528312 u
Formula C13H19Cl
InChI InChI=1S/C13H19Cl/c1-9-6-11(13(3,4)5)7-10(2)12(9)8-14/h6-7H,8H2,1-5H3
InChIKey SELSXVIZHNFFRV-UHFFFAOYSA-N
Molecular Weight 210.748 g/mol
SMILES C(Cl)C1=C(C)C=C(C=C1C)C(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.908312