1-Phenyl-5-hexyn-1-one

Base Information

• Chemical Name: 1-Phenyl-5-hexyn-1-one
• CAS No.: 15447-62-8
• Molecular Formula: C12H12O
• Molecular Weight: 172.227
• DSSTox Substance ID: DTXSID00473053
• Nikkaji Number: J409.468I
• Wikidata: Q82302230
• Mol file: 15447-62-8.mol

Synonyms:1-phenyl-5-hexyn-1-one;1-phenyl-hex-5-yn-1-one;5-Hexyn-1-one, 1-phenyl-;15447-62-8;SCHEMBL10598379;DTXSID00473053;AKOS012966987

Chemical Property of 1-Phenyl-5-hexyn-1-one

Chemical Property:

• Boiling Point: 142-143 °C(Press: 14 Torr)
• PSA: 17.07000
• Density: 1.008±0.06 g/cm3(Predicted)
• LogP: 2.67280
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 172.088815002
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C#CCCCC(=O)C1=CC=CC=C1

Technology Process of 1-Phenyl-5-hexyn-1-one

There total 25 articles about 1-Phenyl-5-hexyn-1-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: 93.0%

triphenyl phosphite (101-02-0) + (η3-1-trimethylsiloxy-1-phenyl-allylic)Fe(CO)2NO complex + propargyl bromide (106-96-7) → 1-phenyl-hex-5-yn-1-one (15447-62-8)

Guidance literature:

In dichloromethane; N,N-dimethyl-formamide; Addn. of P(OPh)3 to a soln. of Fe-complex, heating, (50°C, 1 h), evapn. in vac., dissolving in DMF, addn. of 2-propynyl bromide, heating (80°C, 15 h).; Cooling, extg. (ether), washing of ext. (aq. HCl, aq. NaHSO3 and H2O), drying (Na2SO4), evapn., chromy. (silica gel, hexane-ethyl acetate), elem. anal.;

DOI:10.1246/bcsj.64.2965

Reference yield: 92.0%

1-phenyl-hex-5-yn-1-ol (15288-81-0) → 1-phenyl-hex-5-yn-1-one (15447-62-8)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 20 ℃; for 26.5h;

DOI:10.1246/cl.2007.474

Reference yield: 90.0%

6-(tert-butyl-dimethyl-silanyl)-1-phenyl-hex-5-yn-1-one → 1-phenyl-hex-5-yn-1-one (15447-62-8)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.5b02353

upstream raw materials:

5-hexynonitrile

phenyllithium

5-iodopent-1-yne

benzoyl chloride

Downstream raw materials:

1-phenyl-dec-5-yn-1-one

8-Diaethylamino-1-phenyl-octin-⁽⁵⁾-on-⁽¹⁾

1-phenylhexan-1-ol

1-phenylhexane-1,5-dione

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