Tricyclo[3.3.1.13,7]decane,2-ethyl- (14451-87-7)

The 2-Ethyladamantane, with the cas registry number 14451-87-7, has the systematic name of 2-ethyl-Tricyclo[3.3.1.13,7]decane, 2-ethyl-. The molecular formula of the chemical is C₁₂H₂₀.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.25; (5)ACD/BCF (pH 5.5): 5708.42; (6)ACD/BCF (pH 7.4): 5708.42; (7)ACD/KOC (pH 5.5): 17002.25; (8)ACD/KOC (pH 7.4): 17002.25; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Ų; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 51.54 cm³; (15)Molar Volume: 177 cm³; (16) Polarizability: 20.43×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.928 g/cm³; (19)Flash Point: 73.1 °C; (20)Enthalpy of Vaporization: 43.89 kJ/mol; (21)Boiling Point: 221.1 °C at 760 mmHg; (22)Vapour Pressure: 0.162 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1C3CC2CC(CC1C2CC)C3
(2)InChI: InChI=1/C12H20/c1-2-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,2-7H2,1H3
(3)InChIKey: LIAWCKFOFPPVGF-UHFFFAOYAW