2-METHYLUNDECANE

The CAS register number of Undecane, 2-methyl- is 7045-71-8. It also can be called as Isododecane and the IUPAC name about this chemical is 2-methylundecane. The molecular formula about this chemical is C₁₂H₂₆ and the molecular weight is 170.33.

Physical properties about Undecane, 2-methyl- are: (1)ACD/LogP: 6.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.95; (4)ACD/LogD (pH 7.4): 6.95; (5)ACD/BCF (pH 5.5): 112270.78; (6)ACD/BCF (pH 7.4): 112270.78; (7)ACD/KOC (pH 5.5): 143403.25; (8)ACD/KOC (pH 7.4): 143403.25; (9)#Freely Rotating Bonds: 8; (10)Index of Refraction: 1.421; (11)Molar Refractivity: 57.6 cm³; (12)Molar Volume: 226.9 cm³; (13)Polarizability: 22.83x10^-24cm³; (14)Surface Tension: 24.8 dyne/cm; (15)Density: 0.75 g/cm³; (16)Flash Point: 60.8 °C; (17)Enthalpy of Vaporization: 42.7 kJ/mol; (18)Boiling Point: 208.9 °C at 760 mmHg; (19)Vapour Pressure: 0.301 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-bromo-octane and isobutylmagnesium chloride. This reaction will need reagent of 2,6-C₆H₃(CH₂NMe₂)₂MnLiCl₂. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. It is harmful and may cause lung damage if swallowed. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. If you want to store it, keep away from sources of ignition.

You can still convert the following datas into molecular structure:
(1)SMILES: C(CCCCCCCC(C)C)C
(2)InChI: InChI=1/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
(3)InChIKey: GTJOHISYCKPIMT-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
(5)Std. InChIKey: GTJOHISYCKPIMT-UHFFFAOYSA-N