3-Methylheptan-2-one

Base Information

• Chemical Name: 3-Methylheptan-2-one
• CAS No.: 2371-19-9
• Molecular Formula: C8H16O
• Molecular Weight: 128.214
• Hs Code.: 2914190090
• European Community (EC) Number: 219-142-1
• NSC Number: 66573
• DSSTox Substance ID: DTXSID70870959
• Nikkaji Number: J100.628B
• Metabolomics Workbench ID: 5431
• Mol file: 2371-19-9.mol

Synonyms:3-Methylheptan-2-one;2371-19-9;3-Methyl-2-heptanone;2-Heptanone, 3-methyl-;3-Methyl-2-heptanone(Technical);EINECS 219-142-1;3-methyl-heptan-2-one;NSC66573;SCHEMBL859004;DTXSID70870959;LMFA12000025;MFCD00048818;NSC 66573;NSC-66573;AKOS010223724;AS-82134;CS-0239540;FT-0694662;EN300-214662;F87675;Z727719632

Chemical Property of 3-Methylheptan-2-one

Chemical Property:

• Vapor Pressure: 1.74mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.409
• Boiling Point: 167 °C at 760mmHg
• Flash Point: 44.6 °C
• PSA: 17.07000
• Density: 0.811 g/cm³
• LogP: 2.40170
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• 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:

99.90% ^*data from raw suppliers

3-methylheptan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylheptan-2-one

There total 27 articles about 3-Methylheptan-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: 88.0%

2-heptanone enol dibutyl borane + methyl iodide (74-88-4) → 3-methylheptan-2-one (2371-19-9)

Guidance literature:

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

Reference yield: 78.0%

2-heptanol, 3-methyl- (81120-76-5,111675-76-4,31367-46-1) → 3-methylheptan-2-one (2371-19-9)

Guidance literature:

2-heptanol, 3-methyl-; With bis(trichloromethyl) carbonate; dimethyl sulfoxide; In dichloromethane; at -78 ℃; for 0.25h;

With triethylamine; at -78 - 20 ℃; for 0.166667h;

Reference yield: 68.0%

C12H24B(1-)*Li(1+) (121826-81-1) + dimethyl sulfate (77-78-1) → 6-methyl-decan-5-one (27649-33-8) + 3-methylheptan-2-one (2371-19-9) + hex-1-yne (693-02-7)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; Yield given. Multistep reaction; 1.) THF, -78 deg C, warming to 25 deg C, 2h;

DOI:10.1016/S0040-4039(00)80450-5

upstream raw materials:

2-heptanol, 3-methyl-

E-methyl-3 heptene-3 one-2

tert-butyl-(1-methyl-cyclohexyl)-peroxide

phosphoric acid diethyl ester 1-methyl-2-oxo-propyl ester

Downstream raw materials:

2-methylhexanoic acid

1-(toluene-p-sulphonyloxy)-3,4-dimethyloctan-3-ol

Refernces

• 1、 Sato, Tadashi,Takezoe, Kohji. "PHOTOCLEAVAGE OF CARBON-TIN BOND ACTIVATED BY NEIGHBORING". . p. 4003 - 4006. Retrieved 2007/10/02.
• 2、 Mistryukov, E. A.,Erzhanov, A. A.,Korshevets,I. K.. "MIXTURES OF CaO-KOH and CaH2-KOH AS SOLID BASES IN REACTIONS OF INTERPHASE TRANSFER". . p. 1666 - 1668. Retrieved 2007/10/02.