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CAS No.: | 19013-37-7 |
---|---|
Name: | DIMETHYL 3-METHYLGLUTARATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H14O4 |
Molecular Weight: | 174.197 |
Synonyms: | Glutaricacid, 3-methyl-, dimethyl ester (8CI);Pentanedioic acid, 3-methyl-, dimethylester (9CI);Dimethyl 3-methylglutarate;Dimethyl 3-methylpentanedioate;Methyl3-methylglutarate; |
EINECS: | 200-258-5 |
Density: | 1.037 g/cm3 |
Boiling Point: | 221 °C at 760 mmHg |
Flash Point: | 90.8 °C |
PSA: | 52.60000 |
LogP: | 0.74870 |
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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