Benzoic acid,3,5-dimethyl-, ethyl ester (21239-29-2)

The Ethyl 3,5-dimethylbenzoate, with the cas registry number 21239-29-2, is also known as Benzoic acid, 3,5-dimethyl-, ethyl ester. It belongs to the product categories of Aromatic Esters. Its EINECS number is 244-286-7. This chemical's molecular formula is C₁₁H₁₄O₂ and formula weight is 178.23. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3,5-dimethylbenzoate.

Physical properties about this chemical are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 348.39; (6)ACD/BCF (pH 7.4): 348.39; (7)ACD/KOC (pH 5.5): 2297.28; (8)ACD/KOC (pH 7.4): 2297.28; (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: 1.504; (14)Molar Refractivity: 52.3 cm³; (15)Molar Volume: 176.3 cm³; (16)Surface Tension: 34.4 dyne/cm; (17)Density: 1.01 g/cm³; (18)Flash Point: 115.4 °C; (19)Enthalpy of Vaporization: 49.87 kJ/mol; (20)Boiling Point: 260.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0119 mmHg at 25°C.

Uses of Ethyl 3,5-dimethylbenzoate: it can be used to produce 3,5-Bis-bromomethyl-benzoic acid ethyl ester. This reaction will need reagent N-Bromosuccinimide, benzoyl peroxide and solvent CCl₄. The yield is about 32%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(cc(c1)C)C
(2)InChI: InChI=1/C11H14O2/c1-4-13-11(12)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H
(3)InChIKey: IHAAVLXHNOZMBC-UHFFFAOYAF