1,1-Dichloro-3,3-dimethylbutan-2-one

Base Information

• Chemical Name: 1,1-Dichloro-3,3-dimethylbutan-2-one
• CAS No.: 22591-21-5
• Molecular Formula: C6H10Cl2O
• Molecular Weight: 169.051
• Hs Code.: 2914700090
• European Community (EC) Number: 245-111-7
• UNII: Q287GUL608
• DSSTox Substance ID: DTXSID8027822
• Nikkaji Number: J16.778I
• Wikidata: Q27286911
• ChEMBL ID: CHEMBL3181916
• Mol file: 22591-21-5.mol

Synonyms:1,1-dichloro-3,3-dimethyl-2-butanone;1,1-dichloro-3,3-dimethylbutanon-2;dichloropinacolin;dichloropinacoline

Chemical Property of 1,1-Dichloro-3,3-dimethylbutan-2-one

Chemical Property:

• Vapor Pressure: 1.25mmHg at 25°C
• Melting Point: 50 °C
• Refractive Index: 1.446
• Boiling Point: 173.752 °C at 760 mmHg
• Flash Point: 65.006 °C
• PSA: 17.07000
• Density: 1.143 g/cm³
• LogP: 2.40530
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.0108703
• Heavy Atom Count: 9
• Complexity: 113

Purity/Quality:

99% ^*data from raw suppliers

1,1-Dichloropinacolin >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C(Cl)Cl

Technology Process of 1,1-Dichloro-3,3-dimethylbutan-2-one

There total 15 articles about 1,1-Dichloro-3,3-dimethylbutan-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: 92.0%

3,3-dimethyl-butan-2-one (75-97-8) → 1,1-dichloro-3,3-dimethylbutan-2-one (22591-21-5)

Guidance literature:

3,3-dimethyl-butan-2-one; With ammonium chloride; In acetonitrile; for 0.0833333h;

With 1,3-dichloro-5,5-dimethylhydantoin; In acetonitrile; at 35 ℃; for 12h;

DOI:10.1016/j.tet.2014.11.004

Reference yield: 72.0%

3,3-dimethyl-2-butanol (464-07-3,20281-91-8) → 1,1-dichloro-3,3-dimethylbutan-2-one (22591-21-5)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide; In water; acetonitrile; at 65 ℃; for 10h;

DOI:10.1016/j.tetlet.2020.152154

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 1-chloro-3,3-dimethyl-butan-2-one (13547-70-1) + 1,1-dichloro-3,3-dimethylbutan-2-one (22591-21-5)

Guidance literature:

With chlorine; hydrogenchloride; at 150 ℃; Heating / reflux;

upstream raw materials:

3,3-dimethyl-butan-2-one

2,2-dimethyl-propanoic acid ethyl ester

(dichloromethyl)lithium

dichloromethane

Downstream raw materials:

t-Butyl-glyoxylsaeurethionbutylamid

(E)-5,5-dimethyl-2-phenylhex-2-en-4-one

2-chloro-3,3-dimethylbutanal oxime

4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one