Allyl isobutyrate

Base Information

• Chemical Name: Allyl isobutyrate
• CAS No.: 15727-77-2
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2915900090
• European Community (EC) Number: 239-821-6
• UNII: 7KM4S9K38D
• DSSTox Substance ID: DTXSID90166240
• Nikkaji Number: J183.042B
• Wikidata: Q63399004
• Mol file: 15727-77-2.mol

Synonyms:Allyl isobutyrate;15727-77-2;prop-2-enyl 2-methylpropanoate;Isobutyric acid, allyl ester;Propanoic acid, 2-methyl-, 2-propenyl ester;allylisobutyrate;prop-2-en-1-yl 2-methylpropanoate;EINECS 239-821-6;Isobutyric acid allyl ester;7KM4S9K38D;AI3-21626;Allylisobutyrat;Allyl-iso-butyrate;Allyl 2-methylpropanoate #;UNII-7KM4S9K38D;SCHEMBL536216;DTXSID90166240;AKOS006243242;EN300-343188;Q63399004;PROPANOIC ACID, 2-METHYL-, 2-PROPEN-1-YL ESTER

Chemical Property of Allyl isobutyrate

Chemical Property:

• Vapor Pressure: 8.25mmHg at 25°C
• Boiling Point: 134°Cat760mmHg
• Flash Point: 42.8°C
• PSA: 26.30000
• Density: 0.896g/cm³
• LogP: 1.37160
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

98%Min ^*data from raw suppliers

Allyl-iso-butyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OCC=C

Technology Process of Allyl isobutyrate

There total 5 articles about Allyl 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: 99.0%

allyl alcohol (107-18-6) + isobutyryl chloride (79-30-1) → Prop-2-enyl 2-methylpropionate (15727-77-2)

Guidance literature:

With pyridine; at 0 ℃;

DOI:10.1039/b004917o

Reference yield: 78.15%

allyl alcohol (107-18-6) + isobutyric Acid (79-31-2) → Prop-2-enyl 2-methylpropionate (15727-77-2)

Guidance literature:

With sulfuric acid; at 95 ℃; for 5h; Inert atmosphere;

DOI:10.14233/ajchem.2015.17491

Reference yield:

Isobutyric acid 3-acetoxy-propyl ester → Allyl acetate (591-87-7) + Prop-2-enyl 2-methylpropionate (15727-77-2)

Guidance literature:

With methanolate; In gas;

DOI:10.1002/(SICI)1099-1395(199707)10:7<585::AID-POC921>3.0.CO;2-V

upstream raw materials:

allyl alcohol

isobutyryl chloride

2-isopropylidene-5,5-dimethyl-[1,3]dioxane-4,6-dione

isobutyric Acid

Downstream raw materials:

2,2-dimethylpent-4-enoic acid

1-[(2-bromo-2-methylpropionyl)oxy]-2-propene

Refernces

• 1、 Nunna, Rambabu,Jayanna,Ramachandran. "An improved new path to synthesize gemfibrozil". . p. 925 - 928. Retrieved 2015.
• 2、 Holman, Robert W.,Sumpter, Terry L.,Farrar, John,Weigel, Kurt,Bartmess, John E.. "Competitive reactivity as a probe for reaction coordinates in gas-phase ion-molecule chemistry". . p. 585 - 589. Retrieved 2007/10/03.