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tert-Butyl cyanoacetate

Product Name
tert-Butyl cyanoacetate
CAS No.
1116-98-9
Chemical Name
tert-Butyl cyanoacetate
Synonyms
Tert-butyl cyanoacet;T-BUTYL CYANOACETATE;ert-Butylcyanoacetate;TERT-BUTYL CYANOACETATE;Cyanoaceticacidbutylester;tert-ButylCyanoacetate>tert-butyl 2-cyanoacetate;tert-butyl 2-cyanoethanoate;tert-Butyl cyanoacetate;Cyanoacetic acid t- butyl ester
CBNumber
CB0725938
Molecular Formula
C7H11NO2
Formula Weight
141.17
MOL File
1116-98-9.mol
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tert-Butyl cyanoacetate Property

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)
form 
Oil
color 
Clear Colorless
BRN 
1755933
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
SMILES
C(OC(C)(C)C)(=O)CC#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

Hazard Codes 
Xn
Risk Statements 
22
Safety Statements 
24/25
WGK Germany 
3
F 
10-21
TSCA 
Yes
HS Code 
29269090
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H227Combustible liquid

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P370+P378In case of fire: Use … for extinction.

P403+P235Store in a well-ventilated place. Keep cool.

P501Dispose of contents/container to..…

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
28440
Product name
tert-Butyl cyanoacetate
Purity
≥97.0% (GC)
Packaging
10ML
Price
$66.3
Updated
2024/03/01
TCI Chemical
Product number
C1441
Product name
tert-Butyl Cyanoacetate
Purity
>97.0%(GC)
Packaging
25mL
Price
$72
Updated
2024/03/01
TCI Chemical
Product number
C1441
Product name
tert-Butyl Cyanoacetate
Purity
>97.0%(GC)
Packaging
250mL
Price
$378
Updated
2024/03/01
Alfa Aesar
Product number
L00123
Product name
tert-Butyl cyanoacetate, 98%
Packaging
5g
Price
$39.1
Updated
2024/03/01
Alfa Aesar
Product number
L00123
Product name
tert-Butyl cyanoacetate, 98%
Packaging
25g
Price
$119
Updated
2024/03/01
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tert-Butyl cyanoacetate Chemical Properties,Usage,Production

Chemical Properties

Yellow liquid

Uses

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

General Description

tert-Butyl cyanoacetate undergoes functionalization and decarboxylation to form 3-amino-4-alkyl isoquinolines.

Synthesis

tert-butyl cyanoacetate synthesis: 2-Cyanoacetic acid (1.701 g, 20 mmol) was suspended in a cetonitrile (20 ml) and tert-butanol (2.391 ml, 25.00 mmol). To this, a solution of N,N′-Dicyclohexylcarbodiimide (4.54 g, 22.00 mmol) in DCM (22 ml) was added under stirring at RT. The reaction mixture was stirred for 30 minutes, then filtered through Celite, and the solvents were evaporated. Proton NMR analysis of the residue showed complete conversion to the product. The product, tert-butyl cyanoacetate was not purified, but was taken straight through to the next reaction.

1H NMR (400 MHz, CDCl 3 ) δ 3.37 (s, 2H), 1.50 (s, 9H).

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.]

tert-Butyl cyanoacetate Preparation Products And Raw materials

Raw materials

Preparation Products

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tert-Butyl cyanoacetate Suppliers

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View Lastest Price from tert-Butyl cyanoacetate manufacturers

Hebei Weibang Biotechnology Co., Ltd
Product
tert-Butyl cyanoacetate 1116-98-9
Price
US $1.00/kg
Min. Order
1kg
Purity
99%
Supply Ability
10 mt
Release date
2024-11-20
Hebei Mojin Biotechnology Co., Ltd
Product
tert-Butyl cyanoacetate 1116-98-9
Price
US $0.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
50000KG/month
Release date
2023-06-29
Henan Aochuang Chemical Co.,Ltd.
Product
tert-Butyl cyanoacetate 1116-98-9
Price
US $0.00-0.00/kg
Min. Order
1kg
Purity
98%
Supply Ability
1Ton
Release date
2022-09-28

1116-98-9, tert-Butyl cyanoacetateRelated Search:

Ethyl cyanoacetate Ethyl N-cyanoethanimideate Isobutyl cyanoacetate Ethyl cyanoformate Sodium cyanoborohydride Vitamin B12 BENZYL CYANOACETATE Cyanomethanesulfonyl chloride Diethyl cyanomethylphosphonate 2-Octyl cyanoacetate N-Carbethoxy-4-piperidone tert-Butyl acetoacetate tert-Butyl methyl ether tert-Butyl chloroacetate tert-Butyl bromoacetate tert-Butyl carbazate tert-Butyl acrylate Cyanoacetic acid

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  • 1116-98-9
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