4-Methylhexan-3-one

Base Information

• Chemical Name: 4-Methylhexan-3-one
• CAS No.: 17042-16-9
• Molecular Formula: C7H14 O
• Molecular Weight: 114.188
• Hs Code.: 2914190090
• European Community (EC) Number: 241-111-6
• DSSTox Substance ID: DTXSID70871269
• Nikkaji Number: J318.330K
• Wikidata: Q81986607
• Metabolomics Workbench ID: 5438
• Mol file: 17042-16-9.mol

Synonyms:4-Methylhexan-3-one;4-Methyl-3-hexanone;17042-16-9;3-Hexanone, 4-methyl-;sec-butyl ethyl ketone;EINECS 241-111-6;Testosteronebenzoate;Ethyl sec-butyl ketone;SCHEMBL268198;DTXSID70871269;LMFA12000032;MFCD00027051;AKOS012858752;FT-0637479

Chemical Property of 4-Methylhexan-3-one

Chemical Property:

• Vapor Pressure: 8.07mmHg at 25°C
• Melting Point: -46.2°C (estimate)
• Refractive Index: 1.4041
• Boiling Point: 134.5°Cat760mmHg
• Flash Point: 31°C
• PSA: 17.07000
• Density: 0.806g/cm³
• LogP: 2.01160
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 76.5

Purity/Quality:

98%Min ^*data from raw suppliers

4-Methyl-3-hexanone 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)CC

Technology Process of 4-Methylhexan-3-one

There total 38 articles about 4-Methylhexan-3-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: 100.0%

(E)-4-methylhex-4-en-3-one (52883-78-0) → 4-methyl-3-hexanone (17042-16-9)

Guidance literature:

With oxygen; In water; at 27 ℃; for 6h; cyclohexenone-induced resting mycelium of Beauveria sulfurescens;

DOI:10.1021/jo00231a013

Reference yield: 82.0%

4-methyl-3-hexanol (615-29-2) → 4-methyl-3-hexanone (17042-16-9)

Guidance literature:

With dipotassium tetrachromium(VI) tridecaoxide; In acetonitrile; for 2h;

Reference yield: 78.0%

4-methylhex-4-en-3-one → 4-methyl-3-hexanone (17042-16-9)

Guidance literature:

With sodium tetrahydroborate; C₁₁H₁₈Cl₂CoN₂S; hydrogen; In isopropyl alcohol; at 100 ℃; for 16h; under 37503.8 Torr; chemoselective reaction; Glovebox; Autoclave;

DOI:10.1039/c8cy02218f

upstream raw materials:

rac-4-methyl-1-hexen-3-one

Methanesulfonic acid 2-ethyl-2-hydroxy-1-methyl-butyl ester

2,3-Dihydroxy-3-ethyl-pentan

(E)-2-ethyl-pent-2-en-1-ol

Downstream raw materials:

3,4-dimethyl-3-hexanol

(3RS,4RS)-4-methyl-hexan-3-ol

(3RS,4SR)-4-methyl-hexan-3-ol

(1-ethyl-1,2-dimethyl-butyl)-benzene

Refernces

• 1、 Burger. "Mammalian exocrine secretions XI. Constituents of the preorbital secretion of klipspringer, Oreotragus oreotragus". . p. 2383 - 2400. Retrieved 1997.
• 2、 Lee et al.. "". . p. 1310,1311-1314. Retrieved 1971.
• 3、 Puylaert, Pim,Dell'Acqua, Andrea,El Ouahabi, Fatima,Spannenberg, Anke,Roisnel, Thierry,Lefort, Laurent,Hinze, Sandra,Tin, Sergey,De Vries, Johannes Gerardus. "Phosphine-free cobalt catalyst precursors for the selective hydrogenation of olefins". . p. 61 - 64. Retrieved 2019/01/14.
• 4、 Huynh, Uyen,McDonald, Stacey L.,Lim, Daniel,Uddin, Md. Nasir,Wengryniuk, Sarah E.,Dey, Sumit,Coltart, Don M.. "Formation, Alkylation, and Hydrolysis of Chiral Nonracemic N-Amino Cyclic Carbamate Hydrazones: An Approach to the Enantioselective α-Alkylation of Ketones". . p. 12951 - 12964. Retrieved 2018/11/30.