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tert-Butyl cyanoacetate

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tert-Butyl cyanoacetate Basic information

Product Name:
tert-Butyl cyanoacetate
Synonyms:
  • TERT-BUTYL CYANOACETATE
  • T-BUTYL CYANOACETATE
  • CYANOACETIC ACID TERT-BUTYL ESTER
  • aceticacid,cyano-,1,1-dimethylethylester
  • Cyanoaceticacidbutylester
  • 3-Oxo-3-tert-butoxypropanenitrile
  • Cyanoacetic acid 1,1-dimethylethyl ester
  • Tert-butyl cyanoacet
CAS:
1116-98-9
MF:
C7H11NO2
MW:
141.17
EINECS:
214-243-7
Product Categories:
  • C6 to C7
  • Carbonyl Compounds
  • Esters
Mol File:
1116-98-9.mol
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tert-Butyl cyanoacetate Chemical Properties

Boiling point:
40-42 °C/0.1 mmHg (lit.)
Density 
0.988 g/mL at 20 °C (lit.)
refractive index 
n20/D 1.420
Flash point:
91°C
storage temp. 
2-8°C
solubility 
Difficult to mix.
pka
3.21±0.10(Predicted)
BRN 
1755933
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
CAS DataBase Reference
1116-98-9(CAS DataBase Reference)
EPA Substance Registry System
Acetic acid, cyano-, 1,1-dimethylethyl ester (1116-98-9)
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Safety Information

Hazard Codes 
Xn
Risk Statements 
22
Safety Statements 
24/25
WGK Germany 
3
10-21
TSCA 
Yes
HS Code 
29269090

MSDS

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tert-Butyl cyanoacetate Usage And Synthesis

Chemical Properties

Yellow liquid

Uses

tert-Butyl cyanoacetate is used in the synthesis of vinylogous urea. It is also used as a new additive for the sugar nucleoside base coupling step en route to DAPD with improved β-selectivity.

Purification Methods

The IR spectrum of a film should have bands at 1742 (ester CO) and 2273 (CN), but no band at ca 3500 broad (OH) cm-1 . If it does not have the last-named band, then fractionally distil; otherwise dissolve in Et2O, wash with saturated aqueous NaHCO3, dry over K2CO3, evaporate Et2O, and distil the residue under a vacuum (see tert-butyl ethyl malonate for precautions to avoid decomposition during distillation). [Beech & Piggott J Chem Soc 423 1955, Dahn & Hauth Helv Chim Acta 42 1214 1959, Beilstein 2 I 255.]

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