1-Methyladamantane

The 1-Methyladamantane with cas registry number of 768-91-2, belongs to the following product categories: Adamantane derivatives. Its systematic name is 1-methyltricyclo[3.3.1.1~3,7~]decane. And it is also named tricyclo[3.3.1.1~3,7~]decane, 1-methyl-.

Physical properties about this chemical are: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.7; (4)ACD/LogD (pH 7.4): 4.7; (5)ACD/BCF (pH 5.5): 2201.81; (6)ACD/BCF (pH 7.4): 2201.81; (7)ACD/KOC (pH 5.5): 8597.23; (8)ACD/KOC (pH 7.4): 8597.23; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 46.83 cm³; (15)Molar Volume: 154.1 cm³; (16)Polarizability: 18.56×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Enthalpy of Vaporization: 41.15 kJ/mol; (19)Vapour Pressure: 0.668 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-adamantane and methylmagnesium bromide. This reaction will need solvent dibutyl ether. The reaction time is 1 hour(s) with reaction temperature of 85 ℃. The yield is about 99%.

Uses of 1-Methyladamantane: it can be used to produce 3-Methyl-1-chloroadamantane. This reaction will need reagent HCl, H2SO4, tBuOH and solvent CCl4.

You can still convert the following datas into molecular structure: 
(1)SMILES:C1C3CC2(CC(CC1C2)C3)C;
(2)InChI:InChI=1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3;
(3)InChIKey:UZUCFTVAWGRMTQ-UHFFFAOYAP;
(4)Std. InChI:InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3;
(5)Std. InChIKey:UZUCFTVAWGRMTQ-UHFFFAOYSA-N