Ethyl 2-allyl-2-cyano-3-methylhexanoate

Base Information

• Chemical Name: Ethyl 2-allyl-2-cyano-3-methylhexanoate
• CAS No.: 33422-23-0
• Molecular Formula: C13H21 N O2
• Molecular Weight: 223.315
• Hs Code.: 2926909090
• European Community (EC) Number: 700-062-5
• DSSTox Substance ID: DTXSID10699848
• Mol file: 33422-23-0.mol

Synonyms:ETHYL 2-ALLYL-2-CYANO-3-METHYLHEXANOATE;33422-23-0;EC 700-062-5;DTXSID10699848;Hexanoic acid, 2-allyl-2-cyano-3-methyl-, ethyl ester;ETHYL 2-CYANO-3-METHYL-2-(PROP-2-EN-1-YL)HEXANOATE;Hexanoic acid, 2-cyano-3-methyl-2-(2-propenyl)-, ethyl ester

Chemical Property of Ethyl 2-allyl-2-cyano-3-methylhexanoate

Chemical Property:

• Vapor Pressure: 0.12Pa at 24.85℃
• Boiling Point: 122-124 °C(Press: 6 Torr)
• PSA: 50.09000
• Density: 0.948±0.06 g/cm3(Predicted)
• LogP: 3.07178
• Water Solubility.: 14.43mg/L at 25℃
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 223.157228913
• Heavy Atom Count: 16
• Complexity: 290

Purity/Quality:

99.9% ^*data from raw suppliers

ETHYL-2-ALLYL-2-CYANO-3-METHYLHEXANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)C(CC=C)(C#N)C(=O)OCC

Technology Process of Ethyl 2-allyl-2-cyano-3-methylhexanoate

There total 1 articles about Ethyl 2-allyl-2-cyano-3-methylhexanoate 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:

allyl bromide (106-95-6) → 2-cyano-2-(1-methyl-butyl)-pent-4-enoic acid ethyl ester (33422-23-0)

Guidance literature:

With ethanol; sodium ethanolate;

Reference yield:

2-cyano-2-(1-methyl-butyl)-pent-4-enoic acid ethyl ester (33422-23-0) → thiamylal (77-27-0)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol. sodium methylate

2: Hydrolysis

With sodium methylate;

Reference yield:

2-cyano-2-(1-methyl-butyl)-pent-4-enoic acid ethyl ester (33422-23-0) + 1-(methyl)-thiourea (598-52-7) → 5-allyl-1-methyl-5-(1-methyl-butyl)-2-thio-barbituric acid (77409-39-3)

Guidance literature:

With sodium ethanolate; Erhitzen des Reaktionsprodukts mit wss. HCl;

upstream raw materials:

allyl bromide

Downstream raw materials:

5-allyl-1-methyl-5-(1-methyl-butyl)-2-thio-barbituric acid

thiamylal

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