3-METHYLHEPTANE

The Heptane, 3-methyl-, with the CAS registry number of 589-81-1, is also known as 2-Ethylhexane. It belongs to the product categories of Aliphatics; Acyclic; Alkanes; Organic Building Blocks. Its EINECS registry number is 209-660-6. This chemical's molecular formula is C₈H₁₈ and molecular weight is 114.23. What's more, its IUPAC name is 3-Methylheptane. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact oxidant.

Physical properties about Heptane, 3-methyl-  are: (1)ACD/LogP: 4.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.82; (4)ACD/LogD (pH 7.4): 4.82; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: Å²; (9)Index of Refraction: 1.4; (10)Molar Refractivity: 39.07 cm³; (11)Molar Volume: 160.9 cm³; (12)Polarizability: 15.48×10^-24 cm³; (13)Surface Tension: 21.8 dyne/cm; (14)Density: 0.709 g/cm³; (15)Flash Point: 11.1 °C; (16)Enthalpy of Vaporization: 33.66 kJ/mol; (17)Boiling Point: 118.8 °C at 760 mmHg; (18)Vapour Pressure: 19.6 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause lung damage if swallowed. And vapours of this chemical may cause drowsiness and dizziness. During using it, wear suitable protective clothing, gloves and face protection. In addition, it may cause long-term adverse effects in the aquatic environment. After using it, do not empty into drains. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition. You should keep containers in a well-ventilated place and take precautionary measures against static discharges.
 
You can still convert the following datas into molecular structure:
(1) SMILES: CC(CC)CCCC
(2) InChI: InChI=1/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
(3) InChIKey: LAIUFBWHERIJIH-MRVPVSSYBP