| Identification | More | [Name]
HEXAMETHYLBENZENE | [CAS]
87-85-4 | [Synonyms]
HEXAMETHYLBENZENE
MELLITENE
1,2,3,4,5,6-Hexamethylbenzene
benzene,hexamethyl-
hexamethyl-benzen
Hexanmethylbenzene
Mellithene
HEXAMETHYLBENZENE, SUBLIMED, 99+%
Hexamethylbenzene, 99+%
Hexamethylbenzol
Hexamethylbenzene Zone Refined (number of passes:20)
Hexamethylbenzene, 98+% | [EINECS(EC#)]
201-777-0 | [Molecular Formula]
C12H18 | [MDL Number]
MFCD00008523 | [Molecular Weight]
162.27 | [MOL File]
87-85-4.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystalline powder or | [Melting point ]
164-166 °C (lit.) | [Boiling point ]
264 °C (lit.) | [density ]
1,063 g/cm3 | [refractive index ]
1.4842 | [Fp ]
265°C | [storage temp. ]
Store at room temperature | [form ]
Crystalline Powder or Crystals, Needles | [color ]
White to light yellow | [Water Solubility ]
Insoluble in water | [Specific Heat Capacity]
Cp(crystal):1.51353J/(g·K),at 25℃ | [BRN ]
1905834 | [Henry's Law Constant]
8.6×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008) | [InChI]
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 | [InChIKey]
YUWFEBAXEOLKSG-UHFFFAOYSA-N | [SMILES]
C1(C)=C(C)C(C)=C(C)C(C)=C1C | [CAS DataBase Reference]
87-85-4(CAS DataBase Reference) | [EPA Substance Registry System]
Hexamethylbenzene (87-85-4) |
| Safety Data | Back Directory | [Safety Statements ]
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [RTECS ]
DA3200000
| [TSCA ]
Yes | [HS Code ]
29029090 | [Storage Class]
11 - Combustible Solids |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
Quartz-->Benzene,1,1'-methylenebis[2,3,4,5,6-pentamethyl- (9CI) | [Preparation Products]
(2,3,4,5,6-pentamethylphenyl)methyl acetate-->1(3H)-Isobenzofuranone, 4,5,6,7-tetramethyl--->2,3,4,5,6-Pentamethylbenzyl alcohol-->Pentamethylbenzaldehyde-->2,3,4,5,6-Pentamethylbenzyl chloride-->Pentamethylbenzene-->2,4-Dimethylpentane |
| Hazard Information | Back Directory | [Hazard]
Combustible. | [Chemical Properties]
white to light yellow crystalline powder or | [Uses]
Hexamethylbenzene is used as pharmaceutical intermediates, in organic synthesis of compounds, as a solvent for He-NMR spectroscopy. Used as a ligand in organometallic chemistry. Reaction with dimethyldioxirane, gives the major product, an unusual oxepane triepoxide. | [Definition]
ChEBI: A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups. | [General Description]
Hexamethylbenzene (HMB) is a methyl benzene derivative. Its overtone spectra in carbon tetrachloride solution shows doublet structure due to two types of configurationally inequivalent hydrogens. The heat of solution of crystalline HMB has been obtained at 25°C from which the heat of fusion has been deduced by extrapolation process. The internal motion of the methyl groups has been explained by empirical force field calculations. Polarized Raman spectra of HMB at room temperature have been analyzed. | [Purification Methods]
Sublime hexamethylbenzene, then crystallise it from abolute EtOH, *benzene, EtOH/*benzene or EtOH/cyclohexane. It has also been purified by zone melting. Dry it in a vacuum over P2O5. [Beilstein 5 H 450, 5 IV 1137.] |
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