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1116-98-9

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Identification

Name
tert-Butyl cyanoacetate
CAS
1116-98-9
Synonyms
CYANOACETIC ACID TERT-BUTYL ESTER
T-BUTYL CYANOACETATE
TERT-BUTYL CYANOACETATE
aceticacid,cyano-,1,1-dimethylethylester
Cyanoaceticacidbutylester
3-Oxo-3-tert-butoxypropanenitrile
Cyanoacetic acid 1,1-dimethylethyl ester
EINECS(EC#)
214-243-7
Molecular Formula
C7H11NO2
MDL Number
MFCD00001938
Molecular Weight
141.17
MOL File
1116-98-9.mol

Chemical Properties

Boiling point 
40-42 °C/0.1 mmHg (lit.)
bp 
40-42 °C0.1 mm Hg(lit.)

density 
0.988 g/mL at 20 °C(lit.)

refractive index 
n20/D 1.420

Fp 
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
1116-98-9(EPA Substance)

Safety Data

Hazard Codes 
Xn
Risk Statements 
R22:Harmful if swallowed.
Safety Statements 
S24/25:Avoid contact with skin and eyes .
WGK Germany 
3


10-21
TSCA 
Yes
HS Code 
29269090

Hazard Information

Chemical Properties
Yellow liquid
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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