Pentanedioic acid,3-methyl-, 1,5-dimethyl ester (19013-37-7)

The Dimethyl 3-methylglutarate, with the CAS registry number 19013-37-7, is also called Pentanedioic acid, 3-methyl-, dimethyl ester. It belongs to the following product categories: C8 to C9; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C₈H₁₄O₄.

The characteristics of Dimethyl 3-methylglutarate are as followings: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 3.2; (6)ACD/BCF (pH 7.4): 3.2; (7)ACD/KOC (pH 5.5): 80.02; (8)ACD/KOC (pH 7.4): 80.02; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 42.62 cm³; (15)Molar Volume: 167.9 cm³; (16)Polarizability: 16.89×10^-24cm³; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 1.037 g/cm³; (19)Flash Point: 90.8 °C; (20)Enthalpy of Vaporization: 45.74 kJ/mol; (21)Boiling Point: 221 °C at 760 mmHg; (22)Vapour Pressure: 0.11 mmHg at 25°C.

Preparation of Dimethyl 3-methylglutarate: This chemical can be prepared by methanoland 3-methyl-pentanedioic acid. The reaction will need reagent 2,2-dimethoxypropane and p-TsOH. The reaction time is 14 hours with the temperature of 45°C, and the yield is about 81%. 

Uses of Dimethyl 3-methylglutarate: It can be used to produce 2-methyl-propane-1,3-diol. This reaction will need reagent LiAlH₄, and the menstruum diethyl ether. And the yield is about 85%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CC(C)CC(=O)OC
(2)InChI: InChI=1/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3
(3)InChIKey: YIJLMTNDXYVGPQ-UHFFFAOYAT