4-Butylbenzoic acid

The 4-Butylbenzoic acid is an organic compound with the formula C₁₁H₁₄O₂. The IUPAC name of this chemical is 4-butylbenzoic acid. With the CAS registry number 20651-71-2, it is also named as p-Butyl benzoic acid. The product's categories are Liquid Crystal Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acids (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Building BlockCarbonyl Compounds; C11 to C12; Carboxylic Acids; Liquid Crystals; Organic Electronics and Photonics. Besides, it is a white crystalline powder, which should be stored in a cool and dry place. It is used as liquid crystal materials and intermediates.

Physical properties about 4-Butylbenzoic acid are: (1)ACD/LogP: 3.95; (2)ACD/LogD (pH 5.5): 2.78; (3)ACD/LogD (pH 7.4): 1.16; (4)ACD/BCF (pH 5.5): 40.43; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 229.51; (7)ACD/KOC (pH 7.4): 5.44; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 51.99 cm³; (14)Molar Volume: 167.7 cm³; (15)Polarizability: 20.61×10^-24cm³; (16)Surface Tension: 41.3 dyne/cm; (17)Density: 1.062 g/cm³; (18)Flash Point: 141.6 °C; (19)Enthalpy of Vaporization: 57.05 kJ/mol; (20)Boiling Point: 300.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000507 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-butyl-benzoyl chloride. This reaction will need reagent OH(1-). The reaction time is 2 hours by heating.

Uses of 4-Butylbenzoic acid: it can be used to produce 4-butyl-benzoic acid 2-methoxy-6-methyl-pyrimidin-4-yl ester at room temperature. It will need reagent 1,1-(3-dimethylaminopropil)-3-ethyl-carbodiimide (EDCI), dimethylaminopyridine (DMAP) and solvent tetrahydrofuran with reaction time of 18 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, do not breathe dust, avoid contact with skin and eyes and wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CCCC
(2)InChI: InChI=1/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
(3)InChIKey: JFKUBRAOUZEZSL-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
(5)Std. InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N