2-METHYL-3-HEPTANONE

Base Information

• Chemical Name: 2-METHYL-3-HEPTANONE
• CAS No.: 13019-20-0
• Molecular Formula: C8H16O
• Molecular Weight: 128.214
• Hs Code.: 29141900
• European Community (EC) Number: 235-877-0
• NSC Number: 21978
• UNII: CH4JHS76WY
• DSSTox Substance ID: DTXSID3073395
• Nikkaji Number: J133.675D
• Wikidata: Q27275460
• Metabolomics Workbench ID: 45492
• Mol file: 13019-20-0.mol

Synonyms:Butyl isopropyl ketone;2-Methyl-3-heptanone;

Chemical Property of 2-METHYL-3-HEPTANONE

Chemical Property:

• Appearance/Colour: COLORLESS LIQUID
• Vapor Pressure: 2.53mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: n20/D 1.411(lit.)
• Boiling Point: 159.2 °C at 760 mmHg
• Flash Point: 44.2 °C
• PSA: 17.07000
• Density: 0.811 g/cm³
• LogP: 2.40170
• 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: 84.6

Purity/Quality:

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

2-Methyl-3-heptanone >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(=O)C(C)C
• Uses: 2-Methyl-3-heptanone was used as an internal standard in dynamic headspace sampling, direct solvent extraction and vacuum simultaneous steam distillation–solvent extraction for sample preparation in volatile compound analysis in Thai soy sauce. It was used as an internal standard in the identification of volatile flavor compounds of stored nonfat dry milk using gas chromatography-olfactometry and aroma extract dilution analysis.

Technology Process of 2-METHYL-3-HEPTANONE

There total 40 articles about 2-METHYL-3-HEPTANONE 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: 79.0%

lithium di-n-butylcuprate (24406-16-4) + Thioisobutyric acid S-pyridin-2-yl ester (81357-56-4) → 2-methylheptan-3-one (13019-20-0)

Guidance literature:

With nitrogen; In diethyl ether; -78 deg C to r.t.;

DOI:10.1039/c39810001231

Reference yield: 70.0%

2-methyl-3-heptanol (18720-62-2) → 2-methylheptan-3-one (13019-20-0)

Guidance literature:

With nickel; In benzene; for 13h; Heating;

DOI:10.1021/jo00376a099

Reference yield: 65.0%

2-Methyl-1-tributylstannanyl-propan-1-one (104736-12-1) + 4-methoxy-benzoyl chloride (100-07-2) → 2-methylheptan-3-one (13019-20-0) + 4-methoxyisobutyrophenone (2040-20-2) + 1-(4-methoxyphenyl)-3-methylbutane-1,2-dione (33810-04-7)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In toluene; at 100 ℃; for 20h; Yields of byproduct given;

DOI:10.1016/S0040-4039(00)95129-3

upstream raw materials:

n-butyllithium

Isobutyronitrile

formic acid

3-ethoxy-2-methyl-heptan-2-ol

Downstream raw materials:

2-bromo-2-methyl-heptan-3-one

(E)-N-[3-(methoxyimino)-2-methylheptyl]-4-methylbenzenesulfonamide

Benzyl-(1-isopropyl-pentyl)-amine

2,3-epoxy-3-(1,1-dimethylethyl)-pentanitrile

Refernces

• 1、 Cason,Chang. "-". . p. 449,453. Retrieved 1956.
• 2、 Sassian, Meeri,Tuulmets, Ants. "Solvation effects in the Grignard reaction with carbonyl compounds". . p. 82 - 90. Retrieved 2007/10/03.
• 3、 Krafft, Marie E.,Zorc, Branka. "Oxidation of Secondary Alcohols Using Raney Nickel". . p. 5482 - 5484. Retrieved 2007/10/02.