68797-67-1

Basic information

• Product Name: methyl 5-methylhex-2-enoate
• Synonyms: methyl 5-methylhex-2-enoate;2-Hexenoic acid, 5-methyl-, methyl ester;Einecs 272-308-5;Methyl 3-isobutylacrylate;Methyl 5-methylhex-2-enoate 97%;Methyl5-methylhex-2-enoate97%;Methyl 5-Methyl-2-Hexenoate(WXC02876)
• CAS NO: 68797-67-1
• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.19556
• EINECS: 272-308-5
• Mol File: 68797-67-1.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 166.4°C at 760 mmHg
• Flash Point: 57.4°C
• Appearance: /
• Density: 0.899g/cm³
• Vapor Pressure: 1.79mmHg at 25°C
• Refractive Index: 1.43
• CAS DataBase Reference: methyl 5-methylhex-2-enoate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl 5-methylhex-2-enoate(68797-67-1)
• EPA Substance Registry System: methyl 5-methylhex-2-enoate(68797-67-1)

Safety Data

• Hazardous Substances Data: 68797-67-1(Hazardous Substances Data)

Usage

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.

InChI:InChI=1/C8H14O2/c1-7(2)5-4-6-8(9)10-3/h4,6-7H,5H2,1-3H3/b6-4+

Upstream product

• 1067-74-9 Methyl diethylphosphonoacetate 
• 590-86-3 isovaleraldehyde 

Downstream Products

• 128013-69-4 (R,S)-3-iso-butyl-4-aminobutyric acid 
• 1012085-27-6 1-tert-butyl 5-methyl 2-(2,2-dimethyl-1-phenylpropylideneamino)-3-isobutylpentanedioate 
• 1067981-47-8 1-tert-butyl 5-methyl 2-(2,2-dimethyl-1-phenylpropylideneamino)-3-isobutyl-pentanedioate 
• 1067980-18-0 2-tert-butyl 4-methyl 2-(tert-butoxymethyl)-3-isobutyl-5-phenylpyrrolidine-2,4-dicarboxylate 
• 30414-55-2 methyl 5-methyl-3-oxohexanoate 

Relevant articles and documents

Chemical assembly systems: Layered control for divergent, continuous, multistep syntheses of active pharmaceutical ingredients

While continuous chemical processes have attracted both academic and industrial interest, virtually all active pharmaceutical ingredients (APIs) are still produced by using multiple distinct batch processes. To date, methods for the divergent multistep continuous production of customizable small molecules are not available. A chemical assembly system was developed, in which flow-reaction modules are linked together in an interchangeable fashion to give access to a wide breadth of chemical space. Control at three different levels - choice of starting material, reagent, or order of reaction modules - enables the synthesis of five APIs that represent three different structural classes (γ-amino acids, γ-lactams, β-amino acids), including the blockbuster drugs Lyrica and Gabapentin, in good overall yields (49-75%).