hexamethylbenzene

• ChemBase ID: 127684
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: c1(c(c(c(c(c1C)C)C)C)C)C
• Canonical SMILES: Cc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
• InChIKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexamethylbenzene
• IUPAC Traditional name: hexamethylbenzene
• Synonyms: Hexamethylbenzene; Mellitene; Hexamethylbenzene; 六甲基苯

Database IDs

• CAS Number: 87-85-4
• EC Number: 201-777-0
• MDL Number: MFCD00008523
• Beilstein Number: 1905834
• PubChem SID: 24874532; 24859313; 162222002; 24866836
• PubChem CID: 6908
• Chemspider ID: 6642
• Wikipedia Title: Hexamethylbenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0537744
• LogD (pH = 7.4): 5.0537744
• Log P: 5.0537744
• Molar Refractivity: 56.3052 cm^3
• Polarizability: 20.981825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White crystalline powder
• Melting Point: 163-167°C; 164-166 °C(lit.); 165°C
• Boiling Point: 264 °C(lit.); 265.2°C; 265°C
• Density: 1.063

Safety Information

• RTECS: DA3200000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%; 99+%
• Grade: puriss.
• Purified By: sublimation
• Linear Formula: C6(CH3)6

DETAILS

Sigma Aldrich - 429082

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 322377

Packaging
1, 5 g in glass bottle

REFERENCES

• Oxidative rearrangement occurs on treatment with peroxytrifluoroacetic acid (caution! 90% H₂O₂) and BF₃ etherate to give hexamethyl-2,4-cyclohexadienone: J. Am. Chem. Soc., 88, 1005 (1966); Org. Synth. Coll., 5, 598 (1973). Reaction with dimethyldioxirane, on the other hand, gives, as the major product, an unusual oxepane triepoxide: J. Org. Chem., 61, 7660 (1996):