Isobutyl cyanoacetate

Base Information

• Chemical Name: Isobutyl cyanoacetate
• CAS No.: 13361-31-4
• Molecular Formula: C7H11NO2
• Molecular Weight: 141.17
• Hs Code.: 29269090
• European Community (EC) Number: 236-422-9
• UNII: ID1WNZ1D0S
• DSSTox Substance ID: DTXSID6065424
• Nikkaji Number: J79.208J
• Wikidata: Q27280664
• Mol file: 13361-31-4.mol

Synonyms:Isobutyl cyanoacetate;13361-31-4;Isobutyl 2-cyanoacetate;2-methylpropyl 2-cyanoacetate;Acetic acid, cyano-, 2-methylpropyl ester;Cyanoacetic acid, isobutyl ester;Cyanoacetic Acid Isobutyl Ester;EINECS 236-422-9;UNII-ID1WNZ1D0S;ID1WNZ1D0S;BRN 1761677;ACETIC ACID, CYANO-, ISOBUTYL ESTER;Acetic acid, 2-cyano-, 2-methylpropyl ester;cyanoacetic acid 2-methylpropyl ester;Isobutyryl cyanoacetate;2-Methylpropyl cyanoacetate;Cyanoacetic acid isobutyl;Cyanoacetic isobutyl ester;SCHEMBL2530416;DTXSID6065424;BCP12770;MFCD00044320;STL183299;AKOS015915498;BS-11774;CS-0207346;FT-0627354;ACETIC ACID, CYANO-, ISO-BUTYL ESTER;F71285;A806646;Q27280664;F0001-0446

Chemical Property of Isobutyl cyanoacetate

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 0.304mmHg at 25°C
• Melting Point: -26oC
• Refractive Index: 1.4212-1.4232
• Boiling Point: 201.7 °C at 760 mmHg
• PKA: 2.84±0.10(Predicted)
• Flash Point: 82.9 °C
• PSA: 50.09000
• Density: 0.998 g/cm³
• LogP: 1.09928
• Water Solubility.: IMMISCIBLE
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 141.078978594
• Heavy Atom Count: 10
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

Isobutyl Cyanoacetate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38

MSDS Files:

Useful:

• Canonical SMILES: CC(C)COC(=O)CC#N
• Uses: Isobutyl Cyanoacetate is a useful research chemical.

Technology Process of Isobutyl cyanoacetate

There total 2 articles about Isobutyl cyanoacetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 83.0%

2-methyl-propan-1-ol (78-83-1) + cyanoacetic acid (372-09-8) → cyanoacetic acid isobutyl ester (13361-31-4)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃;

DOI:10.1002/anie.200703874

Reference yield:

→ cyanoacetic acid isobutyl ester (13361-31-4)

Guidance literature:

Reference yield: 80.0%

cyanoacetic acid isobutyl ester (13361-31-4) + S-methyl-S-phenylsulfoximine (4381-25-3) → isobutyl 2-{[methyl(oxo)(phenyl)-λ6-sulfaneylidene]amino}-2-oxoacetate

Guidance literature:

With sodium dihydrogenphosphate; methoxy(mesyloxy)iodobenzene; In acetonitrile; at 20 ℃; for 30h; Sealed tube;

DOI:10.1002/adsc.202001264

upstream raw materials:

2-methyl-propan-1-ol

cyanoacetic acid

Downstream raw materials:

2-cyano-5-phenyl-penta-2,4-dienoic acid isobutyl ester

{(E)-4-[Bis-(2-chloro-ethyl)-amino]-phenylimino}-cyano-acetic acid isobutyl ester

(1S,2R,4S,5R)-6-Cyano-2-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-[(4-methoxy-phenyl)-diphenyl-methoxymethyl]-3-oxa-bicyclo[3.1.0]hexane-6-carboxylic acid isobutyl ester

Bromo-cyano-acetic acid isobutyl ester