1-chlorohexan-2-one

Base Information

• Chemical Name: 1-chlorohexan-2-one
• CAS No.: 20261-68-1
• Molecular Formula: C6H11ClO
• Molecular Weight: 134.606
• Hs Code.: 2914700090
• NSC Number: 105286
• DSSTox Substance ID: DTXSID20295739
• Nikkaji Number: J463.004A
• Wikidata: Q82035857
• Mol file: 20261-68-1.mol

Synonyms:1-Chloro-2-hexanone;Butyl chloromethyl ketone;Chloromethyl butyl ketone;NSC 105286;

Chemical Property of 1-chlorohexan-2-one

Chemical Property:

• Vapor Pressure: 1.28mmHg at 25°C
• Refractive Index: 1.424
• Boiling Point: 173.2 °C at 760 mmHg
• Flash Point: 77 °C
• PSA: 17.07000
• Density: 0.989 g/cm³
• LogP: 1.98450
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 134.0498427
• Heavy Atom Count: 8
• Complexity: 70.9

Purity/Quality:

99% ^*data from raw suppliers

1-chlorohexan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)CCl

Technology Process of 1-chlorohexan-2-one

There total 33 articles about 1-chlorohexan-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: 94.0%

2-Chloro-3-oxo-heptanoic acid methyl ester (866531-16-0) → 1-chlorohexan-2-one (20261-68-1)

Guidance literature:

DOI:10.1016/S0040-4020(99)00935-7

Reference yield: 82.0%

1-hydroxyhexan-2-one (73397-68-9) → 1-chlorohexan-2-one (20261-68-1)

Guidance literature:

With methanesulfonyl chloride; In N,N-dimethyl-formamide; at 85 ℃; for 3h;

DOI:10.1021/jo01300a002

Reference yield: 73.0%

t-butyl 2-chloro-3-oxoheptanoate (141339-92-6) → 1-chlorohexan-2-one (20261-68-1)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 3h; Heating;

DOI:10.1246/bcsj.65.631

upstream raw materials:

diazomethane

diethyl ether

n-valeryl chloride

1-chloro-hexan-2-ol

Downstream raw materials:

2-amino-4-n-butyl-thiazole

4-hydroxy-benzoic acid N'-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-hydrazide

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