DIMETHYL TRANS-1,4-CYCLOHEXANEDICARBOXYLATE

The 1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans-, with the CAS registry number 3399-22-2, has the systematic name and IUPAC name of dimethyl trans-cyclohexane-1,4-dicarboxylate. It is a kind of white to faintly yellow crystalline powder, and belongs to the following product categories: C10 to C11; Carbonyl Compounds; Esters. And the molecular formula of this chemical is C₁₀H₁₆O₄.

The physical properties of 1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans- are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.14; (6)ACD/BCF (pH 7.4): 7.14; (7)ACD/KOC (pH 5.5): 142.2; (8)ACD/KOC (pH 7.4): 142.2; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 49.57 cm³; (15)Molar Volume: 181.6 cm³; (16)Polarizability: 19.65×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.102 g/cm³; (19)Flash Point: 115.4 °C; (20)Enthalpy of Vaporization: 50.14 kJ/mol; (21)Boiling Point: 263.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0102 mmHg at 25°C.

Uses of 1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans-: It can react with carbonochloridic acid methyl ester to produce cyclohexane-1,1,4-tricarboxylic acid trimethyl ester. This reaction will need reagents diisopropylamine and n-BuLi, and the solvents tetrahydrofuran and hexane. And the yield is about 87%.   

You should be cautious while dealing with this chemical. It is harmful to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. And it also irritates skin. Therefore, you had better take the following instructions: Do not breathe dust and avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@H]1CC[C@@H](CC1)C(=O)OC
(2)InChI: InChI=1/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-
(3)InChIKey: LNGAGQAGYITKCW-ZKCHVHJHBJ