METHYL 4-ACETYLBENZOATE

The Benzoic acid, 4-acetyl-, methyl ester is an organic compound with the formula C₁₀H₁₀O₃. The IUPAC name of this chemical is methyl 4-acetylbenzoate. With the CAS registry number 3609-53-8, it is also named as 4-Acetobenzoic acid methyl ester. The product's category is Aromatic Esters. It is white to pale yellow amorphous powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from direct sunshine and stored in the cool and dry place

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.1; (6)ACD/BCF (pH 7.4): 22.1; (7)ACD/KOC (pH 5.5): 319.12; (8)ACD/KOC (pH 7.4): 319.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 48.05 cm³; (15)Molar Volume: 158.8 cm³; (16)Polarizability: 19.05×10^-24 cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.121 g/cm³; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.53 kJ/mol; (21)Boiling Point: 295.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00151 mmHg at 25°C.

Preparation of Benzoic acid, 4-acetyl-, methyl ester: It can be obtained by methanol and 4-acetyl-benzoic acid. This reaction needs reagent H₂SO₄. The yield is 97%.

Uses of Benzoic acid, 4-acetyl-, methyl ester: It can react with 5-bromo-2-methyl-1-penten-3-yne to get 4-(1-hydroxy-1,5-dimethyl-hex-5-en-3-ynyl)-benzoic acid methyl ester. This reaction needs reagent Zn and solvents benzene and diethyl ether at temperature of 37 °C. The reaction time is 1 hours. The yield is 61.3%.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC)c1ccc(C(=O)C)cc1
2. InChI:InChI=1/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
3. InChIKey:QNTSFZXGLAHYLC-UHFFFAOYAR