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
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)
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..…
N-Bromosuccinimide Price
- Product number
- 28440
- Product name
- tert-Butyl cyanoacetate
- Purity
- ≥97.0% (GC)
- Packaging
- 10ML
- Price
- $66.3
- Updated
- 2024/03/01
- Product number
- C1441
- Product name
- tert-Butyl Cyanoacetate
- Purity
- >97.0%(GC)
- Packaging
- 25mL
- Price
- $72
- Updated
- 2024/03/01
- Product number
- C1441
- Product name
- tert-Butyl Cyanoacetate
- Purity
- >97.0%(GC)
- Packaging
- 250mL
- Price
- $378
- Updated
- 2024/03/01
- Product number
- L00123
- Product name
- tert-Butyl cyanoacetate, 98%
- Packaging
- 5g
- Price
- $39.1
- Updated
- 2024/03/01
- Product number
- L00123
- Product name
- tert-Butyl cyanoacetate, 98%
- Packaging
- 25g
- Price
- $119
- Updated
- 2024/03/01
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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View Lastest Price from tert-Butyl cyanoacetate manufacturers
- 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
- 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
- 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