1,1,1-Trifluoro-5-methylhexane-2,4-dione

Base Information

• Chemical Name: 1,1,1-Trifluoro-5-methylhexane-2,4-dione
• CAS No.: 30984-28-2
• Molecular Formula: C7H9 F3 O2
• Molecular Weight: 182.142
• Hs Code.: 2914700090
• European Community (EC) Number: 250-415-8
• DSSTox Substance ID: DTXSID2067585
• Nikkaji Number: J142.988D
• Wikidata: Q81994203
• Mol file: 30984-28-2.mol

Synonyms:30984-28-2;1,1,1-Trifluoro-5-methylhexane-2,4-dione;1,1,1-Trifluoro-5-methyl-2,4-hexanedione;5-Methyl-1,1,1-trifluorohexane-2,4-dione;2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-;5-Methyl-1,1,1-trifluoro-2,4-hexanedione;C7H9F3O2;EINECS 250-415-8;MFCD00045106;(Trifluoroacetyl)isobutyrylmethane;SCHEMBL196521;DTXSID2067585;C7-H9-F3-O2;STK351795;AKOS004115292;1,1,1-trifluoro-5-methyl-2,4-hexadione;FT-0605948;EN300-202051;J-503702;1,1,1-Trifluoro-5-methyl-2,4-hexanedione, AldrichCPR

Chemical Property of 1,1,1-Trifluoro-5-methylhexane-2,4-dione

Chemical Property:

• Vapor Pressure: 0.0218mmHg at 25°C
• Refractive Index: 1.4005-1.4025
• Boiling Point: 61 °C (48 mmHg)
• PKA: 6?+-.0.10(Predicted)
• Flash Point: 33 °C
• PSA: 34.14000
• Density: 1.223g/cm³
• LogP: 1.73300
• Storage Temp.: Flammables area
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 182.05546401
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

99%, ^*data from raw suppliers

1,1,1-Trifluoro-5-methylhexane-2,4-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,F,Xi
• Hazard Codes: C,F,Xi
• Statements: 34-25-10-36/37/38-20/21
• Safety Statements: 45-36/37/39-28A-16-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,1,1-Trifluoro-5-methylhexane-2,4-dione

There total 2 articles about 1,1,1-Trifluoro-5-methylhexane-2,4-dione 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:

3-methyl-butan-2-one (563-80-4) + ethyl trifluoroacetate, (383-63-1) → 1,1,1-trifluoro-5-methyl-2,4-hexanedione (30984-28-2)

Guidance literature:

ethyl trifluoroacetate,; With potassium tert-butylate; In tetrahydrofuran; diethyl ether; at 20 ℃; for 0.75h;

3-methyl-butan-2-one; In tetrahydrofuran; diethyl ether;

With ammonium chloride; In tetrahydrofuran; diethyl ether; water;

DOI:10.1039/b906854f

Reference yield:

3-methyl-butan-2-one (563-80-4) + 2,2,2-trifluoroethyl trifluoroacetate (407-38-5) → 1,1,1-trifluoro-5-methyl-2,4-hexanedione (30984-28-2)

Guidance literature:

3-methyl-butan-2-one; With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane; In tetrahydrofuran; hexane; at -78 ℃; for 0.583333h; Inert atmosphere;

2,2,2-trifluoroethyl trifluoroacetate; In tetrahydrofuran; hexane; at -78 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1002/adsc.201600980

Reference yield: 99.0%

1,1,1-trifluoro-5-methyl-2,4-hexanedione (30984-28-2) → isobutyric Acid (79-31-2)

Guidance literature:

With oxygen; sodium hydrogencarbonate; In acetonitrile; for 4h; Molecular sieve; Irradiation;

DOI:10.1016/j.tetlet.2016.11.002

upstream raw materials:

3-methyl-butan-2-one

ethyl trifluoroacetate,

2,2,2-trifluoroethyl trifluoroacetate

Downstream raw materials:

1,1,1,3-tetrafluoro-5-methyl-2,4-hexanedione

dichlorobis(1,1,1-trifluoro-5-methyl-2,4-hexanedionato)tin(IV)

isobutyric Acid

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