Allyl isovalerate

Base Information

• Chemical Name: Allyl isovalerate
• CAS No.: 2835-39-4
• Molecular Formula: C8H14 O2
• Molecular Weight: 142.198
• Hs Code.: 2915900090
• European Community (EC) Number: 220-609-7
• NSC Number: 18606
• UN Number: 1992
• UNII: 3551Z86V7T
• DSSTox Substance ID: DTXSID4039233
• Nikkaji Number: J36.953E
• Wikidata: Q27155908
• Metabolomics Workbench ID: 48029
• ChEMBL ID: CHEMBL1887355
• Mol file: 2835-39-4.mol

Synonyms:3-methylbutanoic acid 2-propenyl ester;allyl isovalerate

Chemical Property of Allyl isovalerate

Chemical Property:

• Vapor Pressure: 1.95mmHg at 25°C
• Refractive Index: n20/D 1.416(lit.)
• Boiling Point: 155oC(lit.)
• Flash Point: 139 °F
• PSA: 26.30000
• Density: 0.88 g/mL at 25oC(lit.)
• LogP: 1.76170
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 116
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

98%,99%, ^*data from raw suppliers

Allyl isovalerate ≥98%, FCC ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CC(C)CC(=O)OCC=C
• Uses: Allyl Isovalerate is a synthetic flavoring agent that is a stable, color- less to light yellow liquid of fruity odor. it should be stored in glass or tin containers. it has usage in fruit flavors with applications in beverages, baked goods, ice cream, and candy at 8–50 ppm.

Technology Process of Allyl isovalerate

There total 3 articles about Allyl isovalerate 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: 95.42%

3-methylbutyric acid (503-74-2) + 3-chloroprop-1-ene (107-05-1) → allyl 3-methyl-2-butanoate (2835-39-4)

Guidance literature:

3-methylbutyric acid; With sodium hydroxide; In water; at 70 - 80 ℃; for 3h;

3-chloroprop-1-ene; With tetrabutyl ammonium fluoride; In toluene; under 760.051 Torr; Reagent/catalyst; Reflux;

Reference yield: 94.0%

3-methylbutyric acid (503-74-2) + allyl alcohol (107-18-6) → allyl 3-methyl-2-butanoate (2835-39-4)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In diethyl ether; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1002/ejoc.201201318

Reference yield:

→ allyl 3-methyl-2-butanoate (2835-39-4)

Guidance literature:

DOI:10.1016/S0020-1383(00)00095-4

upstream raw materials:

3-methylbutyric acid

allyl alcohol

3-chloroprop-1-ene

Downstream raw materials:

2-isopropylpent-4-enoic acid

3-methyl-2-allylcyclohexanone

Refernces

• 1、 Kraft, Philip,Denizot, Natacha. "Synthesis of a spirocyclic seco structure of the principal vetiver odorant Khusimone". . p. 49 - 58. Retrieved 2013/02/22.