3-Pentanone

Base Information

• Chemical Name: 3-Pentanone
• CAS No.: 96-22-0
• Molecular Formula: C5H10O
• Molecular Weight: 86.1338
• Hs Code.: 2914.19
• European Community (EC) Number: 202-490-3
• ICSC Number: 0874
• NSC Number: 8653
• UN Number: 1156
• UNII: 9SLZ98M9NK
• DSSTox Substance ID: DTXSID6021820
• Nikkaji Number: J1.260.154I,J4.718J
• Wikipedia: 3-Pentanone
• Wikidata: Q223112
• Metabolomics Workbench ID: 5407
• ChEMBL ID: CHEMBL45315
• Mol file: 96-22-0.mol

Synonyms:3-pentanone;diethyl ketone;diethyl ketone, 3-(14)C-labeled cpd;diethylketone

Chemical Property of 3-Pentanone

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 20 mm Hg ( 28 °C)
• Melting Point: -40 °C
• Refractive Index: 1.3923
• Boiling Point: 101 °C at 760 mmHg
• Flash Point: 12.8 °C
• PSA: 17.07000
• Density: 0.796 g/cm³
• LogP: 1.37550
• Storage Temp.: Flammables area
• Solubility.: water: slightly soluble
• Water Solubility.: 50 g/L (20 ºC)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.073164938
• Heavy Atom Count: 6
• Complexity: 41.9
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

3-Pentanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 11-37-66-67
• Safety Statements: 9-16-25-33

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCC(=O)CC
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Uses: Diethyl ketone is used as a solvent, inmedicine, and in organic synthesis. 3-Pentanone is mainly used as a solvent in paint and a precursor to vitamin E. It is used as a reagent to synthesize ethyl 2-cyano-3,3-diethylacrylate by Knoevenagel condensation. It also shows anticonvulsant effect in several types of mouse seizure models. It serves as an intermediate in the manufacture of pharmaceuticals. 3-Pentanone may be used to evaluate excess molar volumes of its binary mixtures with 1-chloroalkanes at 298.15K and atmospheric pressure.

Technology Process of 3-Pentanone

There total 422 articles about 3-Pentanone 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:

2-bromo-2-ethylbutanamide (511-70-6) + furan-2,3,5(4H)-trione pyridine (1:1) → hydrogen cyanide (74-90-8) + hydrogen bromide (10035-10-6,12258-64-9) + pentan-3-one (96-22-0)

Guidance literature:

Reference yield:

2-ethyl-1-(2,4-dimethyl-phenyl)-but-1-ene (854662-41-2) → pentan-3-one (96-22-0) + 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

Reference yield:

2-ethyl-1-(2,4-dimethyl-phenyl)-but-1-ene (854662-41-2) + acetic acid (64-19-7,77671-22-8) → pentan-3-one (96-22-0) + 2,4-dimethyl-benzoic acid (611-01-8)

Guidance literature:

upstream raw materials:

2,3-epoxypentane

propan-1-ol

3,3-diethyl-phthalide

diethyl ether

Downstream raw materials:

isoquinoline

acetylacetone

r-2,c-6-diphenyl-t-3,t-5-dimethylpiperidin-4-one

cis-2,6-diphenyl-trans-3,5,N-trimethylpiperidin-4-one

Refernces

• 1、 Schuerch,Huntress. "". . p. 2240. Retrieved 1949.
• 2、 Guo, Yonghua,Qin, Yuyao,Liu, Huixian,Wang, Hua,Han, Jinyu,Zhu, Xinli,Ge, Qingfeng. "CeO2 Facet-Dependent Surface Reactive Intermediates and Activity during Ketonization of Propionic Acid". . p. 2998 - 3012. Retrieved 2022/03/03.
• 3、 Samser, Shaikh,Biswal, Priyabrata,Meher, Sushanta Kumar,Venkatasubbaiah, Krishnan. "Palladium mediated one-pot synthesis of 3-aryl-cyclohexenones and 1,5-diketones from allyl alcohols and aryl ketones". . p. 1386 - 1394. Retrieved 2021/02/27.