2,7-DIMETHYLOCTANE

The Octane, 2,7-dimethyl-, with CAS registry number 1072-16-8, has the systematic name of 2,7-dimethyloctane. Besides this, it is also called Diisopentyl. And the chemical formula of this chemical is C₁₀H₂₂.

Physical properties of Octane, 2,7-dimethyl-: (1)ACD/LogP: 5.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.7; (4)ACD/LogD (pH 7.4): 5.7; (5)ACD/BCF (pH 5.5): 12670.89; (6)ACD/BCF (pH 7.4): 12670.89; (7)ACD/KOC (pH 5.5): 30086.93; (8)ACD/KOC (pH 7.4): 30086.93; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 48.29 cm³; (15)Molar Volume: 194.3 cm³; (16)Polarizability: 19.14×10^-24cm³; (17)Surface Tension: 22.8 dyne/cm; (18)Density: 0.732 g/cm³; (19)Flash Point: 81.3 °C; (20)Enthalpy of Vaporization: 37.91 kJ/mol; (21)Boiling Point: 158.8 °C at 760 mmHg; (22)Vapour Pressure: 3.35 mmHg at 25°C.

Preparation: this chemical can be prepared by (3-methyl-butyl)-magnesium bromide. This reaction will need reagents MoCl₅, diethyl ether.

When you are using this chemical, please be cautious about it as the following:
The Octane, 2,7-dimethyl- irritates to eyes, respiratory system and skin. And this chemical is flammable, so keep it away from sources of ignition. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CCCCC(C)C
(2)InChI: InChI=1/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3
(3)InChIKey: KEVMYFLMMDUPJE-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H22/c1-9(2)7-5-6-8-10(3)4/h9-10H,5-8H2,1-4H3
(5)Std. InChIKey: KEVMYFLMMDUPJE-UHFFFAOYSA-N