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Home > Products >  tert-Butyl cyanoacetate

tert-Butyl cyanoacetate CAS NO.1116-98-9

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Keywords

  • Aceticacid, cyano-, 1,1-dimethylethyl ester (9CI)
  • Acetic acid, cyano-, tert-butylester (6CI,7CI,8CI)
  • 1,1-Dimethylethyl cyanoacetate

Quick Details

  • ProName: tert-Butyl cyanoacetate
  • CasNo: 1116-98-9
  • Application: The Acetic acid, 2-cyano-,1,1-dimethyl...
  • ProductionCapacity: Metric Ton/Day
  • Purity: 99
  • Transportation: The Acetic acid, 2-cyano-,1,1-dimethyl...
  • LimitNum: 0 Metric Ton

Superiority

The Acetic acid, 2-cyano-,1,1-dimethylethyl ester, with the CAS registry number 1116-98-9, is also known as 1,1-Dimethylethyl cyanoacetate. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. Its EINECS number is 214-243-7. This chemical's molecular formula is C7H11NO2 and molecular weight is 141.17. What's more, its IUPAC name is methyl tert-butyl 2-cyanoacetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Its storage temperature is 2 - 8 °C. What's more, it should be protected from oxides and acids. It is harmful if swallowed. When using it, you should avoid contacting with skin and eyes. 

Physical properties of Acetic acid, 2-cyano-,1,1-dimethylethyl ester are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 50.09 Å2; (11)Index of Refraction: 1.426; (12)Molar Refractivity: 36.13 cm3; (13)Molar Volume: 140.9 cm3; (14)Surface Tension: 33.3 dyne/cm; (15)Density: 1.001 g/cm3; (16)Flash Point: 79 °C; (17)Enthalpy of Vaporization: 43.08 kJ/mol; (18)Boiling Point: 194.6 °C at 760 mmHg; (19)Vapour Pressure: 0.438 mmHg at 25°C.

Uses of Acetic acid, 2-cyano-,1,1-dimethylethyl ester: it can be used to produce cyano-(1-methyl-pyrrolidin-2-ylidene)-acetic acid tert-butyl ester at the ambient temperature. It will need reagent NaOMe and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)CC#N
(2)InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
(3)InChIKey: BFNYNEMRWHFIMR-UHFFFAOYSA-N

Details

The Acetic acid, 2-cyano-,1,1-dimethylethyl ester, with the CAS registry number 1116-98-9, is also known as 1,1-Dimethylethyl cyanoacetate. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. Its EINECS number is 214-243-7. This chemical's molecular formula is C7H11NO2 and molecular weight is 141.17. What's more, its IUPAC name is methyl tert-butyl 2-cyanoacetate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Its storage temperature is 2 - 8 °C. What's more, it should be protected from oxides and acids. It is harmful if swallowed. When using it, you should avoid contacting with skin and eyes. 

Physical properties of Acetic acid, 2-cyano-,1,1-dimethylethyl ester are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.32; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 50.09 Å2; (11)Index of Refraction: 1.426; (12)Molar Refractivity: 36.13 cm3; (13)Molar Volume: 140.9 cm3; (14)Surface Tension: 33.3 dyne/cm; (15)Density: 1.001 g/cm3; (16)Flash Point: 79 °C; (17)Enthalpy of Vaporization: 43.08 kJ/mol; (18)Boiling Point: 194.6 °C at 760 mmHg; (19)Vapour Pressure: 0.438 mmHg at 25°C.

Uses of Acetic acid, 2-cyano-,1,1-dimethylethyl ester: it can be used to produce cyano-(1-methyl-pyrrolidin-2-ylidene)-acetic acid tert-butyl ester at the ambient temperature. It will need reagent NaOMe and solvent tetrahydrofuran with the reaction time of 1 hour. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)CC#N
(2)InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
(3)InChIKey: BFNYNEMRWHFIMR-UHFFFAOYSA-N

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