ISOAMYLBENZENE

The Benzene,(3-methylbutyl)-, with the CAS registry number 2049-94-7, is also known as 2-Methyl-4-phenylbutane. Its EINECS number is 218-075-5. This chemical's molecular formula is C₁₁H₁₆ and molecular weight is 148.24. What's more, its IUPAC name is 3-methylbutylbenzene. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides. It should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of Benzene,(3-methylbutyl)- are: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.62; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 1910.08; (6)ACD/BCF (pH 7.4): 1910.08; (7)ACD/KOC (pH 5.5): 7765.57; (8)ACD/KOC (pH 7.4): 7765.57; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.488; (11)Molar Refractivity: 49.65 cm³; (12)Molar Volume: 172.1 cm³; (13)Polarizability: 19.68×10^-24cm³; (14)Surface Tension: 29.3 dyne/cm; (15)Density: 0.861 g/cm³; (16)Flash Point: 65 °C; (17)Enthalpy of Vaporization: 41.16 kJ/mol; (18)Boiling Point: 193 °C at 760 mmHg; (19)Vapour Pressure: 0.662 mmHg at 25°C.

Preparation of Benzene,(3-methylbutyl)-: this chemical can be prepared by methyllithium, (3,3-diiodo-propyl)-benzene at the ambient temperature. This reaction will need reagent CuCN and solvent tetrahydrofuran. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCC1=CC=CC=C1
(2)InChI: InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: XNXIYYFOYIUJIW-UHFFFAOYSA-N