Description

4-tert-Butyl-1,2-dimethylbenzene (CAS No. 7397-06-0) is a high-purity aromatic hydrocarbon with the molecular formula C₁₂H₁₈. This compound, also known as p-tert-butyl-o-xylene, features a benzene ring substituted with a tert-butyl group at the 4-position and methyl groups at the 1- and 2-positions. It is a colorless to pale-yellow liquid with a characteristic aromatic odor, widely utilized in organic synthesis and material science research. With a molecular weight of 162.27 g/mol, it exhibits excellent solubility in common organic solvents such as ethanol, acetone, and dichloromethane. Ideal for laboratory use, this reagent is packaged under inert conditions to ensure stability and longevity. Suitable for GC/MS, HPLC, and NMR analysis, it meets the stringent purity standards required for advanced chemical research.

Properties

• CAS Number: 7397-06-0
• Complexity: 141
• IUPAC Name: 4-tert-butyl-1,2-dimethyl-benzene
• InChI: InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
• InChI Key: QRPPSTNABSMSCS-UHFFFAOYSA-N
• Exact Mass: 162.140850574
• Molecular Formula: C12H18
• Molecular Weight: 162.27
• SMILES: CC1=C(C=C(C=C1)C(C)(C)C)C
• Monoisotopic Mass: 162.140850574
• Synonyms: 7397-06-0, Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-, DTXSID7064659, DTXCID6047602, 625-953-5, 4-tert-Butyl-o-xylene, 4-tert-Butyl-1,2-dimethylbenzene, 4-(tert-butyl)-1,2-dimethylbenzene, 4-t-Butyl-o-xylene, MFCD00038277, 1,2-Dimethyl-4-tert-butylbenzene, 4-tert-butyl-1,2-dimethyl-benzene, tert-butyl-o-xylene, o-Xylene, 4-tert-butyl-, SCHEMBL2009857, SCHEMBL3181196, SCHEMBL7700969, SCHEMBL7775588, 1,2-dimethyl-4-t-butylbenzene, 3,4-Dimethyl-tert-butylbenzene, 4-tert-Butyl-o-xylene, 99%, SCHEMBL17938446, SCHEMBL17938447, 1-tert-Butyl-3,4-dimethylbenzene, AC8632, SBB008088, AKOS015837830, BS-17488, SY049883, B1338, CS-0153006, NS00005797, ST50405631, 1,2-dimethyl-4-(1,1-dimethylethyl)-benzene, Benzene, 1,2-dimethyl-4-(1,1-dimethylethyl), InChI=1/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H

Application

4-tert-Butyl-1,2-dimethylbenzene serves as a key intermediate in the synthesis of specialty chemicals, including liquid crystals and advanced polymers. Its sterically hindered structure makes it valuable in catalytic studies and ligand design for transition-metal complexes. Researchers also employ it as a solvent or co-solvent in photochemical reactions due to its stability under UV light.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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