2-Methylbutyl isovalerate

Base Information

• Chemical Name: 2-Methylbutyl isovalerate
• CAS No.: 2445-77-4
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915900090
• European Community (EC) Number: 219-496-7
• UNII: 7G5TZ5034W
• DSSTox Substance ID: DTXSID4041440
• Nikkaji Number: J102.393D
• Wikidata: Q27268230
• Metabolomics Workbench ID: 48031
• ChEMBL ID: CHEMBL3182254
• Mol file: 2445-77-4.mol

Synonyms:2-methylbutyl 3-methylbutanoate

Chemical Property of 2-Methylbutyl isovalerate

Chemical Property:

• Appearance/Colour: COLORLESS LIQUID
• Vapor Pressure: 0.713mmHg at 25°C
• Melting Point: -68.47°C (estimate)
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 184.993 °C at 760 mmHg
• Flash Point: 61.667 °C
• PSA: 26.30000
• Density: 0.871 g/cm³
• LogP: 2.62180
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

2-Methylbutyl isovalerate ≥98%, FCC, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)COC(=O)CC(C)C
• Description: 2-Methylbutyl isovalerate has a herbaceous, fruity, somewhat earthy fragrance with a sweet, herbaceous, fruity flavor. May be prepared by direct esterification of 2-methylbutanol with isovaleric acid.
• Uses: Food additive.

Technology Process of 2-Methylbutyl isovalerate

There total 1 articles about 2-Methylbutyl 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: 99.7%

(+/-)-2-methyl-1-butanol (137-32-6) + isopentanoyl chloride (108-12-3) → 2‐methylbutyl isovalerate (2445-77-4)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 2.5h;

DOI:10.1021/jf503631e

upstream raw materials:

(+/-)-2-methyl-1-butanol

isopentanoyl chloride

Refernces