Butylbenzene

n-Butylbenzene(104-51-8) is reported in EPA TSCA Inventory.

DOT Classification:  3; Label: Flammable Liquid

Butylbenzene is an organic compound with the formula C₁₀H₁₄, and its systematic name is the same with the product name. With the CAS registry number 104-51-8, it is also named as 1-Phenylbutane. It belongs to the product categories of Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC). Its EINECS number is 203-209-7. In addition, the molecular weight is 134.22. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as solvent and organic synthesis intermediate.

Physical properties of Butylbenzene are: (1)ACD/LogP: 4.248; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.25; (4)ACD/LogD (pH 7.4): 4.25; (5)ACD/BCF (pH 5.5): 996.86; (6)ACD/BCF (pH 7.4): 996.86; (7)ACD/KOC (pH 5.5): 4875.52; (8)ACD/KOC (pH 7.4): 4875.52; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.492; (13)Molar Refractivity: 45.068 cm³; (14)Molar Volume: 155.264 cm³; (15)Polarizability: 17.866×10^-24cm³; (16)Surface Tension: 30.02 dyne/cm; (17)Density: 0.864 g/cm³; (18)Flash Point: 56.937 °C; (19)Enthalpy of Vaporization: 38.87 kJ/mol; (20)Boiling Point: 183.495 °C at 760 mmHg; (21)Vapour Pressure: 1.05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-phenyl-butan-1-one by irradiation. This reaction will need reagents HI (aq.), amalgamated zinc and solvent methanol with the reaction time of 5 hours. The yield is about 98%.

Uses of Butylbenzene: it can be used to produce 1-(4-butyl-phenyl)-propan-1-one at the temperature of 20 °C. It will need reagent AlCl₃ and solvent CH₂Cl₂ with the reaction time of 3 hours. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic as it has a danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. It is highly flammable, so you should keep it away from sources of ignition - No smoking. You should keep the container tightly closed. When using it, you need to wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccccc1CCCC
(2)Std. InChI: InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
(3)Std. InChIKey: OCKPCBLVNKHBMX-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	10mL/kg (10mL/kg)	LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)" BLOOD: HEMORRHAGE LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA	AMA Archives of Industrial Health. Vol. 19, Pg. 403, 1959.