Methyl 5-methylhex-2-enoate

Base Information

• Chemical Name: Methyl 5-methylhex-2-enoate
• CAS No.: 68797-67-1
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 2916190090
• European Community (EC) Number: 272-308-5
• Mol file: 68797-67-1.mol

Synonyms:Methyl 5-methylhex-2-enoate;methyl (E)-5-methylhex-2-enoate;5-Methyl-2-hex-2-enoic Acid Methyl Ester

Chemical Property of Methyl 5-methylhex-2-enoate

Chemical Property:

• Vapor Pressure: 1.79mmHg at 25°C
• Boiling Point: 166.4°C at 760 mmHg
• Flash Point: 57.4°C
• PSA: 63.32000
• Density: 0.899g/cm³
• LogP: 8.28690
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-2-hex-2-enoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC=CC(=O)OC
• Uses: 5-Methyl-2-hex-2-enoic Acid Methyl Ester is the methyl ester derivative of 5-Methyl-2-hex-2-enoic Acid (M311960) and is used as a reagent in the synthesis of Pregabalin (P704800); an anticonvulsant.

Technology Process of Methyl 5-methylhex-2-enoate

There total 1 articles about Methyl 5-methylhex-2-enoate 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:

Methyl diethylphosphonoacetate (1067-74-9) + isovaleraldehyde (590-86-3) → 5-methyl-hex-2-enoic acid methyl ester (68797-67-1)

Guidance literature:

Methyl diethylphosphonoacetate; With potassium tert-butylate; In methanol; toluene; at 20 ℃; for 0.5h; under 4500.45 Torr; Inert atmosphere;

isovaleraldehyde; In methanol; toluene; at 25 ℃; for 0.111667h; under 4500.45 Torr; Inert atmosphere;

DOI:10.1002/anie.201409765

Reference yield: 88.0%

5-methyl-hex-2-enoic acid methyl ester (68797-67-1) + N-(Benzyloxycarbonyl)glycine (1138-80-3) → C17H25NO4

Guidance literature:

With terephthalonitrile; C₃₇H₃₂F₆N₂O₃Si; potassium tert-butylate; In tetrahydrofuran; at 10 ℃; for 24h; Inert atmosphere; Electric arc;

Reference yield: 88.0%

N-(diphenylmethylene)glycine tert-butyl ester (81477-94-3) + 5-methyl-hex-2-enoic acid methyl ester (68797-67-1) → 1-tert-butyl-5-methyl-2-((diphenylmethylene)amino)-4-isopropylpentanedioate

Guidance literature:

With 40 wtpercent of CsF loading on alumina; In diethyl ether; at 20 ℃; for 24h; stereoselective reaction; Glovebox; Inert atmosphere;

DOI:10.1002/anie.201701789

upstream raw materials:

Methyl diethylphosphonoacetate

isovaleraldehyde

Downstream raw materials:

methyl 5-methyl-3-oxohexanoate

2-tert-butyl 4-methyl 2-(tert-butoxymethyl)-3-isobutyl-5-phenylpyrrolidine-2,4-dicarboxylate

1-tert-butyl 5-methyl 2-(2,2-dimethyl-1-phenylpropylideneamino)-3-isobutyl-pentanedioate

1-tert-butyl 5-methyl 2-(2,2-dimethyl-1-phenylpropylideneamino)-3-isobutylpentanedioate

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