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
- Molecular Weight:
- 141.17
- MOL File:
- 1116-98-9.mol
- MSDS File:
- SDS
- Modify Date:
- 2024/4/24 17:21:45
| Boiling point | 40-42 °C/0.1 mmHg (lit.) |
|---|---|
| Density | 0.988 g/mL at 20 °C (lit.) |
| refractive index |
n |
| 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) |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Warning | |||||||||
| Hazard statements | H227-H302-H315-H319 | |||||||||
| Precautionary statements | P210e-P280a-P301+P312a-P501a-P210-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 | |||||||||
| Hazard Codes | Xn | |||||||||
| Risk Statements | 22 | |||||||||
| Safety Statements | 24/25 | |||||||||
| WGK Germany | 3 | |||||||||
| F | 10-21 | |||||||||
| TSCA | Yes | |||||||||
| HS Code | 29269090 | |||||||||
| NFPA 704 |
|
tert-Butyl cyanoacetate price More Price(6)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| Sigma-Aldrich(India) | 28440 | tert-Butyl cyanoacetate ≥97.0% (GC) | 1116-98-9 | 10ML | ₹6116.13 | 2022-06-14 | Buy |
| TCI Chemicals (India) | C1441 | tert-Butyl Cyanoacetate min. 97.0 % | 1116-98-9 | 25ML | ₹9500 | 2022-05-26 | Buy |
| ALFA India | ALF-L00123-22 | tert-Butyl cyanoacetate, 98% | 1116-98-9 | 100g | ₹25420 | 2022-05-26 | Buy |
| TCI Chemicals (India) | C1441 | tert-Butyl Cyanoacetate min. 97.0 % | 1116-98-9 | 250ML | ₹13700 | 2022-05-26 | Buy |
| ALFA India | ALF-L00123-14 | tert-Butyl cyanoacetate, 98% | 1116-98-9 | 25g | ₹5819 | 2022-05-26 | Buy |
tert-Butyl cyanoacetate Chemical Properties,Uses,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
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chevron_rightPreparation Products
| Supplier | Tel | Country | ProdList | Advantage | Inquiry |
|---|---|---|---|---|---|
| JSK Chemicals | +919879767970 | Gujarat, India | 3756 | 58 | Inquiry |
| CHEMSWORTH | +91-261-2397244 | New Delhi, India | 6707 | 30 | Inquiry |
| TCI Chemicals (India) Pvt. Ltd. | 1800 425 7889 | New Delhi, India | 6778 | 58 | Inquiry |
| CLEARSYNTH LABS LTD. | +91-22-45045900 | Hyderabad, India | 6351 | 58 | Inquiry |
| Alfa Aesar | 1 800 209 7001 | Maharashtra, India | 6913 | 58 | Inquiry |
| A.J Chemicals | 91-9810153283 | New Delhi, India | 6124 | 58 | Inquiry |
| Anand Agencies | 91-20-24454597 | Maharashtra, India | 2337 | 58 | Inquiry |
| HiMedia Laboratories | 91-22-61471919 | Maharashtra, India | 1843 | 58 | Inquiry |
| Avra Synthesis Pvt Ltd | +914027175796 | New Delhi, India | 1606 | 30 | Inquiry |
| Divis Laboratories Ltd. | 91-40-66966300 | Hyderabad, India | 148 | 58 | Inquiry |
| Supplier | Advantage |
|---|---|
| JSK Chemicals | 58 |
| CHEMSWORTH | 30 |
| TCI Chemicals (India) Pvt. Ltd. | 58 |
| CLEARSYNTH LABS LTD. | 58 |
| Alfa Aesar | 58 |
| A.J Chemicals | 58 |
| Anand Agencies | 58 |
| HiMedia Laboratories | 58 |
| Avra Synthesis Pvt Ltd | 30 |
| Divis Laboratories Ltd. | 58 |
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