2-METHYLOCTANENITRILE

The Octanenitrile,2-methyl-, with the CAS registry number 2570-96-9, is also known as 2-Isocyanooctane. Its EINECS registry number is 219-914-8. This chemical's molecular formula is C₉H₁₇N and molecular weight is 139.24. What's more, its systematic name is called 2-Methyloctanenitrile.

Physical properties about Octanenitrile,2-methyl- are: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 130.95; (6)ACD/BCF (pH 7.4): 130.95; (7)ACD/KOC (pH 5.5): 1140.34; (8)ACD/KOC (pH 7.4): 1140.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 43.61 cm³; (15)Molar Volume: 170.8 cm³; (16)Surface Tension: 28.8 dyne/cm; (17)Density: 0.814 g/cm³; (18)Flash Point: 98.7 °C; (19)Enthalpy of Vaporization: 44.94 kJ/mol; (20)Boiling Point: 213.1 °C at 760 mmHg; (21)Vapour Pressure: 0.167 mmHg at 25 °C.

Preparation of Octanenitrile,2-methyl-: this chemical can be prepared by 2-Bromo-octane with Hydrocyanic acid; sodium salt. This reaction needs reagent Dimethylsulfoxide. The yield is 70 %.

Uses of Octanenitrile,2-methyl-: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-octanoic acid amide. The reaction occurs with reagent MnO₂/SiO₂, solvent 2,2,4-Trimethyl-pentane and other condition of heating for 24 hours. The yield is 97 %.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CC(CCCCCC)C
(2) InChI: InChI=1/C9H17N/c1-3-4-5-6-7-9(2)8-10/h9H,3-7H2,1-2H3
(3) InChIKey: KOVZMYUXIJOHCD-UHFFFAOYAX