2-Methylallyl isobutyrate

Base Information

• Chemical Name: 2-Methylallyl isobutyrate
• CAS No.: 816-73-9
• Molecular Formula: C8H14 O2
• Molecular Weight: 142.198
• European Community (EC) Number: 212-437-6
• DSSTox Substance ID: DTXSID1061158
• Nikkaji Number: J193.204G
• Wikidata: Q81989338
• Mol file: 816-73-9.mol

Synonyms:2-Methylallyl isobutyrate;816-73-9;2-methylprop-2-enyl 2-methylpropanoate;Isobutyric acid, 2-methylallyl ester;Propanoic acid, 2-methyl-, 2-methyl-2-propenyl ester;EINECS 212-437-6;Propanoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester;Methallylisobutyrat;SCHEMBL2608303;DTXSID1061158;2-Methylpropanoic acid 2-methyl-2-propenyl ester

Chemical Property of 2-Methylallyl isobutyrate

Chemical Property:

• Vapor Pressure: 1.98mmHg at 25°C
• Boiling Point: 164.3°C at 760 mmHg
• Flash Point: 59.9°C
• PSA: 26.30000
• Density: 0.892g/cm³
• LogP: 1.76170
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OCC(=C)C

Technology Process of 2-Methylallyl isobutyrate

There total 5 articles about 2-Methylallyl isobutyrate 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: 66.0%

→ 2-methylallyl isobutyrate (816-73-9)

Guidance literature:

With oxygen; at 140 ℃; for 5h; under 15201 - 68404.6 Torr; Autoclave; Inert atmosphere;

Reference yield:

2-isopropyl-5-methylene-[1,3]dioxane (3190-48-5) → 2-methylallyl isobutyrate (816-73-9)

Guidance literature:

at 550 ℃; for 45h;

DOI:10.1016/S0040-4020(01)97844-5

Reference yield:

isobutyryl chloride (79-30-1) + 3-hydroxy-2-methyl-1-propene (513-42-8) → 2-methylallyl isobutyrate (816-73-9)

Guidance literature:

In various solvent(s); Yield given;

DOI:10.1016/S0031-9422(00)80265-4

upstream raw materials:

isobutyric Acid

3-hydroxy-2-methyl-1-propene

2-isopropyl-5-methylene-[1,3]dioxane

2-isopropenyl-5-methylene-[1,3]dioxane

Refernces

• 1、 Pascual-T., J. De,Caballero, E.,Caballero, C.,Anaya, J.,Gonzalez, M. S.. "FOUR ALIPHATIC ESTERS OF CHAMAEMELUM FUSCATUM ESSENTIAL OILY". . p. 1757 - 1760. Retrieved 2007/10/02.