The Isoheptane, with the CAS registry number 31394-54-4 and EINECS registry number 250-610-8, has the systematic name and IUPAC name of 2-methylhexane. It should be stored in sealed containers, and should keep dry and cool at the same time. And the molecular formula of the chemical is C₇H₁₆.

The characteristics of Isoheptane are as followings: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.29; (4)ACD/LogD (pH 7.4): 4.29; (5)ACD/BCF (pH 5.5): 1074.33; (6)ACD/BCF (pH 7.4): 1074.33; (7)ACD/KOC (pH 5.5): 5143.83; (8)ACD/KOC (pH 7.4): 5143.83; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.392; (14)Molar Refractivity: 34.43 cm³; (15)Molar Volume: 144.4 cm³; (16)Polarizability: 13.65×10^-24cm³; (17)Surface Tension: 20.6 dyne/cm; (18)Density: 0.693 g/cm³; (19)Enthalpy of Vaporization: 30.62 kJ/mol; (20)Boiling Point: 90 °C at 760 mmHg; (21)Vapour Pressure: 64.7 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)CCCC
(2)InChI: InChI=1/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
(3)InChIKey: GXDHCNNESPLIKD-UHFFFAOYAR