3-Methylheptan-4-one

Base Information

• Chemical Name: 3-Methylheptan-4-one
• CAS No.: 15726-15-5
• Molecular Formula: C8H16O
• Molecular Weight: 128.214
• Hs Code.: 2914190090
• European Community (EC) Number: 239-820-0
• DSSTox Substance ID: DTXSID00864629
• Nikkaji Number: J110.708I
• Wikidata: Q81986388
• Metabolomics Workbench ID: 5432
• Mol file: 15726-15-5.mol

Synonyms:3-Methylheptan-4-one;3-METHYL-4-HEPTANONE;15726-15-5;4-Heptanone, 3-methyl-;sec-Butyl Propyl Ketone;EINECS 239-820-0;4-heptanone, 3-methyl;SCHEMBL105901;DTXSID00864629;LMFA12000026;MFCD00048721;AKOS009157593;BS-21567;CS-0205164;FT-0720367;M1267;D91475;EN300-7148268

Chemical Property of 3-Methylheptan-4-one

Chemical Property:

• Vapor Pressure: 2.44mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.409
• Boiling Point: 159.9 °C at 760 mmHg
• Flash Point: 44.6 °C
• PSA: 17.07000
• Density: 0.811 g/cm³
• LogP: 2.40170
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 86.6

Purity/Quality:

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

3-Methyl-4-heptanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCC(=O)C(C)CC

Technology Process of 3-Methylheptan-4-one

There total 18 articles about 3-Methylheptan-4-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: 54.0%

(+/-)-2-Methylheptan-4-ol (1838-73-9) → 3-methyl-4-heptanone (15726-15-5)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In acetonitrile; for 0.333333h; Microwave irradiation;

DOI:10.1021/acs.jafc.1c01875

Reference yield: 0.5%

4-heptanone (123-19-3) + methyl iodide (74-88-4) → 3-methyl-4-heptanone (15726-15-5) + 3-butyl ketone (19549-84-9)

Guidance literature:

With manganese(II) bromide; lithium hexamethyldisilazane; In tetrahydrofuran; at 22 ℃; for 4h;

DOI:10.1016/S0040-4039(00)60135-1

Reference yield:

trifluoromethanesulfonic acid ethyl ester (425-75-2) + acetone (67-64-1) → 3-ethyl-2-pentanone (6137-03-7) + n-hexan-3-one (589-38-8) + 3-methyl-4-heptanone (15726-15-5) + 2-Pentanone (107-87-9)

Guidance literature:

With n-butyllithium; potassium hydride; Yield given. Multistep reaction. Yields of byproduct given;

DOI:10.1021/jo00080a042

upstream raw materials:

(+/-)-2-Methylheptan-4-ol

isobutylamide

n-propylmagnesium bromide

5-methyl 2-hepten-4-one

Downstream raw materials:

2-methyl-2-ethylpentanoic acid

2-ethyl-2-methyl-valeric acid methyl ester

3,4-dimethyl-heptan-4-ol

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