1-Phenylpentane-1,3-dione

Base Information

• Chemical Name: 1-Phenylpentane-1,3-dione
• CAS No.: 5331-64-6
• Molecular Formula: C11H12 O2
• Molecular Weight: 176.215
• Hs Code.: 2914399090
• European Community (EC) Number: 226-232-4
• NSC Number: 2310
• UNII: AMW81O2630
• DSSTox Substance ID: DTXSID10201460
• Nikkaji Number: J298.014B
• Wikidata: Q27274012
• NCI Thesaurus Code: C84112
• Mol file: 5331-64-6.mol

Synonyms:1-Phenylpentane-1,3-dione;5331-64-6;1,3-Pentanedione, 1-phenyl-;PROPIONYL ACETOPHENONE;2-Propionylacetophenone;NSC 2310;UNII-AMW81O2630;AMW81O2630;NSC-2310;EINECS 226-232-4;AI3-19328;1-phenyl-1,3-pentanedione;NSC2310;Propionylacetophenon;1-Phenyl-1,3-pentandione;(phenyl)-1,3-pentanedione;SCHEMBL2059932;DTXSID10201460;AKOS008119063;EN300-70111;A903166;A1-08466;Q27274012;Z359504792

Chemical Property of 1-Phenylpentane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.00422mmHg at 25°C
• Boiling Point: 278.6°Cat760mmHg
• PKA: 8.88±0.23(Predicted)
• Flash Point: 103.5°C
• PSA: 34.14000
• Density: 1.051g/cm³
• LogP: 2.23850
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

1-Phenylpentane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CC(=O)C1=CC=CC=C1

Technology Process of 1-Phenylpentane-1,3-dione

There total 34 articles about 1-Phenylpentane-1,3-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: 88.0%

2-diazo-acetophenone (3282-32-4) + propionaldehyde (123-38-6) → 1-phenyl-1,3-pentanedione (5331-64-6)

Guidance literature:

tin(ll) chloride; In dichloromethane; Ambient temperature;

DOI:10.1021/jo00305a029

Reference yield: 86.0%

propionic acid anhydride (123-62-6) + α-bromoacetophenone (70-11-1) → 1-phenyl-1,3-pentanedione (5331-64-6)

Guidance literature:

With samarium (III) iodide; In acetonitrile; for 1h; Ambient temperature;

DOI:10.1080/00397919608005226

Reference yield: 82.0%

propionyl chloride (79-03-8) + α-bromoacetophenone (70-11-1) → 1-phenyl-1,3-pentanedione (5331-64-6)

Guidance literature:

With samarium (III) iodide; In acetonitrile; for 0.5h; Ambient temperature;

DOI:10.1080/00397919608005226

upstream raw materials:

piperidine

1-phenyl-pent-1-yn-3-one

ethylmagnesium iodide

diethyl ether

Downstream raw materials:

4-Benzoyl-5-ethyl-isoxazole-3-carboxylic acid ethyl ester

3-(methylamino)-1-phenylpent-2-en-1-one

Refernces

• 1、 Balamurugan, Rengarajan,Manojveer, Seetharaman,Tarigopula, Chandrahas. "Synthesis of Highly Substituted Biaryls by the Construction of a Benzene Ring via in Situ Formed Acetals". . p. 11871 - 11883. Retrieved 2021/09/13.
• 2、 -. "Method of preparing 1,3-diketone compound by acetyenic ketone". Paragraph 0126-0131. . Retrieved 2019/06/12.