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Name |
Benzyl Tert-Butyl Malonate |
EINECS | -0 |
CAS No. | 72594-86-6 | Density | 1.096 g/cm3 |
PSA | 52.60000 | LogP | 2.46160 |
Solubility | Not miscible or difficult to mix in water. | Melting Point |
N/A |
Formula | C14H18O4 | Boiling Point | 312.1 °C at 760 mmHg |
Molecular Weight | 250.295 | Flash Point | 146.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Propanedioicacid, 1,1-dimethylethyl phenylmethyl ester (9CI);Benzyl tert-butyl malonate;Malonic acid benzyl tert-butyl ester;tert-Butyl benzyl malonate;benzyl tert-butyl propanedioate;propanedioic acid, 1,1-dimethylethyl phenylmethyl ester; |
Article Data | 3 |
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