Ethyl 2,4,6-trimethylbenzoate

The Ethyl 2,4,6-trimethylbenzoate is an organic compound with the formula C₁₂H₁₆O₂. The IUPAC name of this chemical is ethyl 2,4,6-trimethylbenzoate. With the CAS registry number 1754-55-8, it is also named as benzoic acid, 2,4,6-trimethyl-, ethyl ester. The product's category is Aromatic Esters. Besides, it is used in organic synthesis intermediate. When you are using it, avoid contact with skin and eyes.

Physical properties about Ethyl 2,4,6-trimethylbenzoate are: (1)ACD/LogP: 4.11; (2)ACD/LogD (pH 5.5): 4.11; (3)ACD/LogD (pH 7.4): 4.11; (4)ACD/BCF (pH 5.5): 779.33; (5)ACD/BCF (pH 7.4): 779.33; (6)ACD/KOC (pH 5.5): 4087.86; (7)ACD/KOC (pH 7.4): 4087.86; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.504; (12)Molar Refractivity: 57.13 cm³; (13)Molar Volume: 192.6 cm³; (14)Polarizability: 22.64×10^-24cm³; (15)Surface Tension: 33.8 dyne/cm; (16)Density: 0.997 g/cm³; (17)Flash Point: 113.8 °C; (18)Enthalpy of Vaporization: 49.54 kJ/mol; (19)Boiling Point: 257.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0143 mmHg at 25°C.

Preparation: this chemical can be prepared by iodoethane and 2,4,6-trimethyl-benzoic acid. This reaction will need reagent DBU and solvent benzene.

Uses of Ethyl 2,4,6-trimethylbenzoate: it can be used to produce 5,7-dimethyl-3H-isobenzofuran-1-one at temperature of 150 °C. It will need reagent CuCl₂, catalyst K₂PtCl₄ and solvent H₂O. The yield is about 43%.

You can still convert the following datas into molecular structure: (1)SMILES: O=C(OCC)c1c(cc(cc1C)C)C
(2)InChI: InChI=1/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
(3)InChIKey: ZXTXIZPSMQCYBN-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
(5)Std. InChIKey: ZXTXIZPSMQCYBN-UHFFFAOYSA-N