METHYL 4-ETHYLBENZOATE

The Benzoic acid, 4-ethyl-,methyl ester, with the CAS registry number 7364-20-7, has the systematic name of methyl 4-ethylbenzoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₁₂O₂.

The characteristics of Benzoic acid, 4-ethyl-,methyl ester are as followings: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 155.74; (6)ACD/BCF (pH 7.4): 155.74; (7)ACD/KOC (pH 5.5): 1291.02; (8)ACD/KOC (pH 7.4): 1291.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 47.57 cm³; (15)Molar Volume: 160.1 cm³; (16)Polarizability: 18.86×10^-24cm³; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.025 g/cm³; (19)Flash Point: 103.2 °C; (20)Enthalpy of Vaporization: 47.51 kJ/mol; (21)Boiling Point: 238.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0429 mmHg at 25°C.

Preparation of Benzoic acid, 4-ethyl-,methyl ester: This chemical can be prepared by 4-ethyl-benzoyl chloride and methanol; sodium salt. The reaction will need reagent methanol. The reaction time is 48 hours with ambient temperature, and the yield is about 75%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1)CC
(2)InChI: InChI=1/C10H12O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h4-7H,3H2,1-2H3
(3)InChIKey: CAABRJFUDNBRJZ-UHFFFAOYAT