Methyl 3,4-dimethylbenzoate

The Methyl 3,4-dimethylbenzoate, with the CAS registry number of 38404-42-1, is also known as Benzoic acid, 3,4-dimethyl-, methyl ester. It belongs to the product categories of Aromatic Esters; Esters; Phenyls & Phenyl-Het. This chemical's molecular formula is C₁₀H₁₂O₂ and molecular weight is 164.2. What's more, its IUPAC name is Methyl 3,4-dimethylbenzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the Methyl 3,4-dimethylbenzoate are: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 137.48; (6)ACD/BCF (pH 7.4): 137.48; (7)ACD/KOC (pH 5.5): 1180.76; (8)ACD/KOC (pH 7.4): 1180.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 47.67 cm³; (15)Molar Volume: 159.8 cm³; (16)Surface Tension: 34.4 dyne/cm; (17)Density: 1.027 g/cm³; (18)Flash Point: 108.4 °C; (19)Enthalpy of Vaporization: 48.13 kJ/mol; (20)Boiling Point: 244.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0307 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Methanol with 3,4-Dimethyl-benzoic acid. The reaction needs reagent H₂SO₄. The reaction time is 48 hours. The yield is about 92.4 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3,4-Dimethyl-benzyl alcohol. This reaction needs reagent LiAlH₄. Meanwhile, it needs solvent Tetrahydrofuran.This reaction time is 9 hours. The yield is about 79 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective gloves.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(OC)c1cc(c(cc1)C)C
(2) InChI:InChI=1/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3
(3) InChIKey:PTSSKYUSCIALKU-UHFFFAOYAU