Tricyclo[3.3.1.13,7]decane,1,3,5-trimethyl- (707-35-7)

The 1,3,5-Trimethyladamantane with the CAS number 707-35-7 is also called Tricyclo[3.3.1.13,7]decane,1,3,5-trimethyl-. The systematic name is 1,3,5-trimethyltricyclo[3.3.1.13,7]decane. Its molecular formula is C₁₃H₂₂. The EINECS registry number is Adamantane derivatives.

The properties of the 1,3,5-Trimethyladamantane are: (1)ACD/LogP: 5.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.66; (4)ACD/LogD (pH 7.4): 5.66; (5)ACD/BCF (pH 5.5): 11773.8; (6)ACD/BCF (pH 7.4): 11773.8; (7)ACD/KOC (pH 5.5): 28546.39; (8)ACD/KOC (pH 7.4): 28546.39; (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: 1.522; (14)Molar Refractivity: 56.04 cm³; (15)Molar Volume: 183.6 cm³; (16)Polarizability: 22.21×10^-24cm³; (17)Surface Tension: 41.1 dyne/cm; (18)Enthalpy of Vaporization: 42.6 kJ/mol; (19)Vapour Pressure: 0.317 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of 1-bromo-3,5-dimethyltricyclo[3.3.1.13,7]decane and methylmagnesium bromide. This reaction needs reagent solvent dibutyl ether at temperature of 116 °C. The yield is 95%.

Uses: This chemical can react with acetamide to prepare 1-N-acetylamino-3,5,7-trimethyladamantane. This reaction needs reagent HNO₃ at temperature of 120°C. The reaction time is 2.0 hours. The yield is 65%.

You can still convert the following datas into molecular structure:
(1)SMILES: C1C3CC2(CC(CC1(C2)C)(C)C3)C
(2)InChI: InChI=1/C13H22/c1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h10H,4-9H2,1-3H3
(3)InChIKey: WCACLGXPFTYVEL-UHFFFAOYAM