6630-01-9

Basic information

• Product Name: Benzene, 1-(1,1-dimethylethyl) -3-e
• Synonyms: Benzene, 1-(1,1-dimethylethyl) -3-e
• CAS NO: 6630-01-9
• Molecular Formula: C₁₃H₂₀
• Molecular Weight: 176.3
• Mol File: 6630-01-9.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 71°C/21mmHg
• Flash Point: 66°C(lit.)
• Appearance: /
• Density: 0.859g/cm³
• Vapor Pressure: 0.162mmHg at 25°C
• Refractive Index: 1.4930 to 1.4970
• CAS DataBase Reference: Benzene, 1-(1,1-dimethylethyl) -3-e(CAS DataBase Reference)
• NIST Chemistry Reference: Benzene, 1-(1,1-dimethylethyl) -3-e(6630-01-9)
• EPA Substance Registry System: Benzene, 1-(1,1-dimethylethyl) -3-e(6630-01-9)

Safety Data

• Hazardous Substances Data: 6630-01-9(Hazardous Substances Data)

Usage

InChI:InChI=1/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3

Upstream product

• 3724-65-0 2-butenoic acid 
• 620-14-4 1-Methyl-3-ethylbenzene 
• 64-17-5 ethanol 
• 90-05-1 2-methoxy-phenol 

Downstream Products

• 17484-28-5 3-tert-butyl-5-methyl-benzoic acid 
• 132777-91-4 1-(3-tert-butyl-5-methyl-phenyl)-ethanone 
• 99758-61-9 1-ethyl-3-tert-butyl-5-methyl-2,4,6-trinitro-benzene 

Relevant articles and documents

Guaiacol demethoxylation catalyzed by Re2O7 in ethanol

Re2O7 is used to convert guaiacol in alcohols at 280–320 °C. In ethanol, guaiacol is deoxygenated and alkylated, and the major products are phenol and alkylphenols (including ethylphenol, diethylphenol, diisopropylphenol, di-tert-butylphenol and 2,6-di-tert-butyl-4-ethylphenol), accounting for 97 mol% of all products after 6 hour reaction at 320 °C. Both catechol and phenol are the intermediates of guaiacol demethoxylation. Among the substituents, ethyl is directly provided by ethanol while isopropyl and tert-butyl are formed by the addition of methyl to ethyl step by step. In addition, Re2O7 has negligible activity for the saturation of benzene ring so it does not cause considerable over-consumption of reductant. The actual catalyst for guaiacol demethoxylation is likely a ReIV?VI species.