BENZYL TERT-BUTYL MALONATE

The Benzyl Tert-Butyl Malonate, with the CAS registry number 72594-86-6, has the systematic name of benzyl tert-butyl propanedioate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C₁₄H₁₈O₄. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Benzyl Tert-Butyl Malonate are as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 68.37; (6)ACD/BCF (pH 7.4): 68.37; (7)ACD/KOC (pH 5.5): 716.16; (8)ACD/KOC (pH 7.4): 716.13; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 67.11 cm³; (15)Molar Volume: 228.3 cm³; (16)Polarizability: 26.6×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.096 g/cm³; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 55.31 kJ/mol; (21)Boiling Point: 312.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00054 mmHg at 25°C. 

Preparation of Benzyl Tert-Butyl Malonate: This chemical can be prepared by 2-methyl-propan-2-ol and malonic acid monobenzyl ester. The reaction will need reagent dicyclohexylcarbodiimide and 4-(dimethylamino)pyridine, and the menstruum tetrahydrofuran. The reaction time is 24 hours, and the yield is about 82%. 

Uses of Benzyl Tert-Butyl Malonate: It can be used to produce 2-bromo-malonic acid benzyl ester tert-butyl ester. This reaction will need reagent Br₂, and the menstruum CCl₄. And the yield is about 78%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CC(=O)OCc1ccccc1
(2)InChI: InChI=1/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
(3)InChIKey: XKXXXODAXXAFNP-UHFFFAOYAH