Hexamethylacetone

Base Information

• Chemical Name: Hexamethylacetone
• CAS No.: 815-24-7
• Molecular Formula: C9H18O
• Molecular Weight: 142.241
• Hs Code.: 29141900
• European Community (EC) Number: 212-419-8
• NSC Number: 848
• UNII: 9PW4P959GQ
• DSSTox Substance ID: DTXSID1061154
• Nikkaji Number: J7.112I
• Mol file: 815-24-7.mol

Synonyms:Hexamethylacetone;815-24-7;2,2,4,4-TETRAMETHYL-3-PENTANONE;2,2,4,4-Tetramethylpentan-3-one;Di-tert-butyl ketone;3-Pentanone, 2,2,4,4-tetramethyl-;2,2,4,4-Tetramethyl-pentan-3-one;AI3-11096;9PW4P959GQ;NSC 848;NSC-848;EINECS 212-419-8;di-t-butyl ketone;UNII-9PW4P959GQ;SCHEMBL105130;(t-C4H9)2CO;NSC848;DTXSID1061154;2,4,4-Tetramethyl-3-pentanone;3-Pentanone,2,4,4-tetramethyl-;MFCD00008845;AKOS009157034;AS-16106;2,2,4,4-Tetramethyl-3-pentanone, 98%;CS-0132314;FT-0653541;EN300-98261;E70342;A840153;W-104206

Chemical Property of Hexamethylacetone

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 3.53mmHg at 25°C
• Melting Point: 152-153
• Refractive Index: n20/D 1.419(lit.)
• Boiling Point: 152.2 °C at 760 mmHg
• Flash Point: 32.8 °C
• PSA: 17.07000
• Density: 0.816 g/cm³
• LogP: 2.64770
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

2,2,4,4-Tetramethylpentan-3-one 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 10
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C(C)(C)C
• Uses: Hexamethylacetone is used to prepare di-tert.-butyladamantylcarbinol by reacting with 1-bromo-adamantane.

Technology Process of Hexamethylacetone

There total 78 articles about Hexamethylacetone 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: 100.0%

2,2,4,4-tetramethyl-3-pentanol (14609-79-1) → Di-t-butyl ketone (815-24-7)

Guidance literature:

With oxone; 1-(2-(3-carboxy-4-iodophenoxy)ethyl)-3-methyl-1H-imidazol-3-ium hexafluorophosphate; In water; at 70 ℃; for 4h;

DOI:10.1016/j.tet.2016.10.025

Reference yield: 90.0%

pivaloyl chloride (3282-30-2) + tert-butylcopper(I) (56583-96-1) → Di-t-butyl ketone (815-24-7)

Guidance literature:

With lithium iodide; In various solvent(s); -78 deg C, 1 h, -78-0 deg C, 1 h;

DOI:10.1016/0040-4020(89)80070-5

Reference yield: 88.0%

tert-butylmagnesium chloride (677-22-5) + pivaloyl chloride (3282-30-2) → Di-t-butyl ketone (815-24-7)

Guidance literature:

With copper(l) chloride; In diethyl ether; at -5 ℃; for 0.5h;

upstream raw materials:

2,2,4-trimethylpentanone

tertiary butyl chloride

Methyl pivalate

2,3,4,4-tetramethyl-pentane-2,3-diol

Downstream raw materials:

2,2,3,4,4-pentamethyl-3-pentanol

2,2,4,4-tetramethyl-3-neopentylpentan-3-ol

1-chloro-2,2,4,4-tetramethyl-pentan-3-one

4-Nitro-benzoic acid 1-tert-butyl-1-(4-chloro-phenyl)-2,2-dimethyl-propyl ester

Refernces

Kinetics of the 1,2-Migration of Carbon-Centered Groups in 2-Substituted 2,2-Dimethylethyl Radicals

10.1021/ja00335a037

The research investigates the kinetics of 1,2-migration of carbon-centered groups in 2-substituted 2,2-dimethylethyl radicals. The purpose of the study was to understand the factors controlling the migration rates of different R groups and to compare their relative migratory aptitudes. The research concluded that migratory aptitudes increase along the series R = N=C < Me,CC=C < Ph < Me,CC=O < H2C=CH, with the preferred pre-exponential factors lying in the range 10^10.9-10^12.0 s^-1, and activation energies varying from 16.4 kcal/mol for R = N=C to 5.7 kcal/mol for R = H2C=CH. The study involved a range of chemicals, including tert-butylbenzene, di-tert-butylacetylene, di-tert-butyl ketone, pivalonitrile, and carbon tetrachloride, among others, to measure the rates of rearrangement relative to the rate of reaction with carbon tetrachloride by GC and GC/MS analyses.

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