3-Ethylheptan-2-one

Base Information

• Chemical Name: 3-Ethylheptan-2-one
• CAS No.: 6137-09-3
• Molecular Formula: C9H18 O
• Molecular Weight: 142.241
• European Community (EC) Number: 228-114-8
• DSSTox Substance ID: DTXSID30976906
• Nikkaji Number: J227.320I
• Mol file: 6137-09-3.mol

Synonyms:3-Ethylheptan-2-one;3-Ethyl-2-heptanone;6137-09-3;EINECS 228-114-8;SCHEMBL3164400;DTXSID30976906;AKOS010226770

Chemical Property of 3-Ethylheptan-2-one

Chemical Property:

• Vapor Pressure: 0.913mmHg at 25°C
• Melting Point: 91-92 °C(Solv: ethanol (64-17-5))
• Boiling Point: 180°Cat760mmHg
• Flash Point: 57.6°C
• PSA: 17.07000
• Density: 0.814g/cm³
• LogP: 2.79180
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 96.9

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)C(=O)C

Technology Process of 3-Ethylheptan-2-one

There total 10 articles about 3-Ethylheptan-2-one 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: 63.0%

methyl magnesium iodide (917-64-6) + N-methoxy-N-methyl-2-ethylhexanoylamide (892393-82-7) → 2-ethylhexanoic acid (6137-09-3)

Guidance literature:

In tetrahydrofuran; at 0 ℃;

DOI:10.1021/np0600797

Reference yield: 49.0%

ethyl iodide (75-03-6) + 2-heptanone enol dibutyl borane → 2-ethylhexanoic acid (6137-09-3)

Guidance literature:

With lithium 2-(dimethylamino)ethanolate; In tetrahydrofuran; for 1h; Ambient temperature;

Reference yield:

N-methoxy-N-methyl-2-ethylhexanoylamide (892393-82-7) + methylmagnesium bromide (75-16-1) → 2-ethylhexanoic acid (6137-09-3)

Guidance literature:

In tetrahydrofuran; ethanol; at -78 - 0 ℃; for 5h;

DOI:10.1002/anie.201511864

upstream raw materials:

butanoic acid anhydride

1-iodo-butane

methyllithium

ethene

Refernces

• 1、 Takács, Stephen,Gries, Regine,Zhai, Huimin,Gries, Gerhard. "The Sex Attractant Pheromone of Male Brown Rats: Identification and Field Experiment". supporting information. p. 6062 - 6066. Retrieved 2016/05/19.
• 2、 Pelter, Andrew,Smith, Keith,Elgendy, Said M. A.,Rowlands, Martin. "Hindered organoboron groups in organic chemistry. 24. The condensation of aliphatic aldehydes with dimesitylboron stabilised carbanions to give ketones". . p. 7104 - 7118. Retrieved 2007/10/02.