Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester

Base Information

• Chemical Name: Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester
• CAS No.: 137708-17-9
• Molecular Formula: C11H20O3
• DSSTox Substance ID: DTXSID40450444
• Mol file: 137708-17-9.mol

Synonyms:137708-17-9;Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester;DTXSID40450444

Chemical Property of Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 195

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)OC(=O)C(C)C(=O)CC

Technology Process of Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester

There total 2 articles about Pentanoic acid, 2-methyl-3-oxo-, 1-ethylpropyl ester 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: 81.0%

1'-ethylpropyl 3-hydroxy-2-methylpentanoate (211621-52-2) → 1'-ethylpropyl-2-methyl-3-oxopentanoate (137708-17-9)

Guidance literature:

With chromium(VI) oxide;

DOI:10.1016/S0040-4020(01)89726-X

Reference yield:

2-pentanol (584-02-1) + methyl 2-methyl-3-oxopentanoate (17422-12-7) → 1'-ethylpropyl-2-methyl-3-oxopentanoate (137708-17-9)

Guidance literature:

With dmap; In toluene; for 96h; Heating;

DOI:10.1016/j.tetasy.2007.10.008

Reference yield:

1'-ethylpropyl-2-methyl-3-oxopentanoate (137708-17-9) → 3,5-Dinitro-benzoic acid (1S,2S)-1-ethyl-2-(1-ethyl-propoxycarbonyl)-propyl ester (207788-53-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) 60percent NaH / 1) Et₂O, rt, 2) overnight

2: 1)KH₂PO₄/K₂HPO₄ (pH 6.5), glucose, 2) Ph₃P, DEAD / 1) 30 deg C , 14 h, growing cells of Pichia farinosa IAM 4682, 2) THF

With dipotassium hydrogenphosphate; potassium dihydrogenphosphate; D-glucose; sodium hydride; triphenylphosphine; diethylazodicarboxylate;

DOI:10.1016/S0040-4020(01)89726-X

upstream raw materials:

1'-ethylpropyl 3-hydroxy-2-methylpentanoate

2-pentanol

methyl 2-methyl-3-oxopentanoate

Downstream raw materials:

3,5-Dinitro-benzoic acid (1S,2S)-1-ethyl-2-(1-ethyl-propoxycarbonyl)-propyl ester

(2S,3R)-1'-ethylpropyl-3-(3,5-dinitro)benzoyloxy-2-methylpentanoate