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| CAS No.: | 541-16-2 |
|---|---|
| Name: | Di-tert-Butyl malonate |
| Molecular Structure: | |
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| Formula: | C11H20O4 |
| Molecular Weight: | 216.277 |
| Synonyms: | Malonicacid, di-tert-butyl ester (6CI,8CI);Propanedioic acid, bis(1,1-dimethylethyl)ester (9CI);Bis(1,1-dimethylethyl) malonate;tert-Butyl malonate;Bis(1,1-dimethylethyl) malonate; |
| EINECS: | 208-769-6 |
| Density: | 0.996 g/cm3 |
| Melting Point: | -7 °C |
| Boiling Point: | 217.59 °C at 760 mmHg |
| Flash Point: | 84.282 °C |
| Solubility: | hardly soluble in water |
| Appearance: | clear colorless to slightly yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 23-24/25 |
| PSA: | 52.60000 |
| LogP: | 2.05990 |
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Specification
The Di-tert-Butyl malonate, with the CAS registry number 541-16-2, is also known as Bis(1,1-dimethylethyl) malonate. It belongs to the product categories of C10 to C11; Carbonyl Compounds; Esters; Building Blocks; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 208-769-6. This chemical's molecular formula is C11H20O4 and molecular weight is 216.27. What's more, its systematic name is Bis(2-methyl-2-propanyl) malonate. This chemical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire.
Physical properties of Di-tert-Butyl malonate are: (1)ACD/LogP: 2.432; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.53; (6)ACD/BCF (pH 7.4): 41.53; (7)ACD/KOC (pH 5.5): 501.21; (8)ACD/KOC (pH 7.4): 501.19; (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: 1.433; (14)Molar Refractivity: 56.491 cm3; (15)Molar Volume: 217.171 cm3; (16)Polarizability: 22.395×10-24cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 84.282 °C; (20)Enthalpy of Vaporization: 45.397 kJ/mol; (21)Boiling Point: 217.59 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25°C.
Preparation of Di-tert-Butyl malonate: this chemical can be prepared by malonyl dichloride and 2-methyl-propan-2-ol at the ambient temperature. This reaction will need solvent diethyl ether with the reaction time of 24 hours. The yield is about 85%.
Uses of Di-tert-Butyl malonate: it can be used to produce Diazomalonsaeure-di-tert-butylester at the ambient temperature. It will need reagents cesium carbonate, p-toluenesulfonyl azide and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 97%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CC(=O)OC(C)(C)C
(2)Std. InChI: InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
(3)Std. InChIKey: CLPHAYNBNTVRDI-UHFFFAOYSA-N