3-Methylbutyl hydrogen 2-butenedioate

Base Information

• Chemical Name: 3-Methylbutyl hydrogen 2-butenedioate
• CAS No.: 93858-95-8
• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.208
• European Community (EC) Number: 299-330-8
• Nikkaji Number: J520.521B,J317.743B
• Mol file: 93858-95-8.mol

Synonyms:3-Methylbutyl hydrogen 2-butenedioate;93858-95-8;EINECS 299-330-8;SCHEMBL3482909;SCHEMBL3482913;(E)-2-Butenedioic acid 1-isopentyl ester;2-Butenedioic acid 1-(3-methylbutyl) ester

Chemical Property of 3-Methylbutyl hydrogen 2-butenedioate

Chemical Property:

• Vapor Pressure: 0.000342mmHg at 25°C
• Boiling Point: 296.6°Cat760mmHg
• Flash Point: 113.2°C
• PSA: 63.60000
• Density: 1.1g/cm³
• LogP: 1.21650
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 186.08920892
• Heavy Atom Count: 13
• Complexity: 206

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C=CC(=O)O
• Isomeric SMILES: CC(C)CCOC(=O)/C=C/C(=O)O

Technology Process of 3-Methylbutyl hydrogen 2-butenedioate

There total 3 articles about 3-Methylbutyl hydrogen 2-butenedioate 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: 80.0%

maleic anhydride (108-31-6) + i-Amyl alcohol (123-51-3) → diisoamyl maleate (16091-33-1) + monoisoamyl maleate (15420-80-1,93858-95-8)

Guidance literature:

With iron(III) chloride; choline chloride; toluene-4-sulfonic acid; at 70 - 80 ℃; for 6h;

Reference yield:

maleic anhydride (108-31-6) + i-Amyl alcohol (123-51-3) → monoisoamyl maleate (15420-80-1,93858-95-8)

Guidance literature:

Reference yield:

→ monoisoamyl maleate (15420-80-1,93858-95-8)

Guidance literature:

Maleinsaeureanhydrid, Bzl., 1) NaO(CH2)2CH(CH3)2, 2) W., H2SO4;

upstream raw materials:

maleic anhydride

i-Amyl alcohol

Refernces