3,4-Dimethyl-2-hexanone

Base Information

• Chemical Name: 3,4-Dimethyl-2-hexanone
• CAS No.: 19550-10-8
• Molecular Formula: C8 H16 O
• Molecular Weight: 128.21
• Hs Code.: 2914190090
• NSC Number: 103150
• DSSTox Substance ID: DTXSID30871301
• Nikkaji Number: J133.701G
• Mol file: 19550-10-8.mol

Synonyms:3,4-Dimethyl-2-hexanone;19550-10-8;2-Hexanone, 3,4-dimethyl-;3,4-dimethylhexan-2-one;NSC103150;NSC 103150;2-Hexanone,4-dimethyl-;3,4-Dimethyl-2-hexanon;3,4-dimethyl-hexan-2-one;SCHEMBL1785218;DTXSID30871301;YGXOERUAAWTDEV-UHFFFAOYSA-N;AKOS014316345;NSC-103150;FT-0691986

Chemical Property of 3,4-Dimethyl-2-hexanone

Chemical Property:

• Vapor Pressure: 2.68mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.4193
• Boiling Point: 158°Cat760mmHg
• Flash Point: 34.2°C
• PSA: 17.07000
• Density: 0.809g/cm³
• LogP: 2.25760
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 96.7

Purity/Quality:

98% ^*data from raw suppliers

3,4-Dimethyl-2-hexanone 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C)C(=O)C

Technology Process of 3,4-Dimethyl-2-hexanone

There total 17 articles about 3,4-Dimethyl-2-hexanone 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:

(E)-3-methylpent-3-en-2-one (1567-73-3) → 3,4-dimethyl-2-hexanone (19550-10-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) LDA, 3:) NH₄Cl / 1.) -78 deg C, THF, 2.) -5 deg C, 20 min, 3.) -78 deg C, H₂O

2: Raney Ni / ethanol; tetrahydrofuran / 14 h / Heating

With ammonium chloride; lithium diisopropyl amide; nickel; In tetrahydrofuran; ethanol;

DOI:10.1016/S0040-4020(01)85987-1

Reference yield:

dimethyl-3,4 oxo-5 hexanedithioate de methyle (111300-57-3,111300-64-2) → 3,4-dimethyl-2-hexanone (19550-10-8)

Guidance literature:

nickel; In tetrahydrofuran; ethanol; for 14h; Yield given; Heating;

DOI:10.1016/S0040-4020(01)85987-1

Reference yield:

→ 3,4-dimethyl-2-hexanone (19550-10-8)

Guidance literature:

bei der Verseifung;

DOI:10.1021/ja01353a049

upstream raw materials:

diethyl ether

(E)-3-methylpent-3-en-2-one

ethylmagnesium bromide

3,4-dimethyl-hex-5-en-2-one