4-Octanone

Base Information

• Chemical Name: 4-Octanone
• CAS No.: 589-63-9
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• European Community (EC) Number: 209-655-9
• NSC Number: 43245
• DSSTox Substance ID: DTXSID40207637
• Nikkaji Number: J100.629K
• Wikidata: Q20054538
• Mol file: 589-63-9.mol

Synonyms:4-OCTANONE;Octan-4-one;589-63-9;Butyl propyl ketone;Propyl n-butyl ketone;EINECS 209-655-9;propyl butyl ketone;n-C4H9COCH2CH2CH3;SCHEMBL109288;DTXSID40207637;NSC43245;MFCD00027241;NSC 43245;NSC-43245;AKOS009159007;FT-0632455;O0218;EN300-99464;T72667;Q20054538

Chemical Property of 4-Octanone

Chemical Property:

• Vapor Pressure: 2.11mmHg at 25°C
• Melting Point: -32.24°C (estimate)
• Refractive Index: 1.4120-1.4150
• Boiling Point: 163°Cat760mmHg
• Flash Point: 53.7°C
• PSA: 17.07000
• Density: 0.812g/cm³
• LogP: 2.54580
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 76.6

Purity/Quality:

98% ^*data from raw suppliers

4-Octanone ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCCC(=O)CCC

Technology Process of 4-Octanone

There total 119 articles about 4-Octanone 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: 20.0%

octane (111-65-9) → 3-octanone (106-68-3) + octan-4-one (589-63-9) + octan-4-ol (589-62-8) + rac-3-octanol (589-98-0) + rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + hexyl-methyl-ketone (111-13-7)

Guidance literature:

With [PPh₄]₂[Mn^V(N)(CN)₄]; tetrabutylammonium periodite; acetic acid; In 2,2,2-trifluoroethanol; at 23 ℃; Inert atmosphere;

DOI:10.1002/asia.201601027

Reference yield:

butyraldehyde (123-72-8) → butyroin (496-77-5) + 4-heptanone (123-19-3) + octan-4-one (589-63-9) + octane-4,5-dione (5455-24-3) + heptan-4-ol (589-55-9) + butan-1-ol (71-36-3)

Guidance literature:

With 1-Methylnaphthalene; In pentane; Rate constant; Quantum yield; Irradiation;

DOI:10.1016/S0040-4020(01)92378-6

Reference yield:

methanol (67-56-1) + 4-Octyne (1942-45-6) → butyroin (496-77-5) + octan-4-one (589-63-9) + 4,4-dimethoxy-octane (91008-94-5) + 4-methoxy-4-octene + 5-Methoxy-octan-4-one

Guidance literature:

With thallium(III) acetate; toluene-4-sulfonic acid; at 50 ℃; for 120h; Product distribution; further reagents, further temperature, different reaction times;

upstream raw materials:

2-propyltetrahydropyran

2-Butylfuran

n-butyl magnesium bromide

butanoic acid anhydride

Downstream raw materials:

octan-4-ol

propyl valerate

ethylidenecyclohexane

butyl butyrate

Refernces

• 1、 Shostakovskii et al.. "". . . Retrieved 1973.
• 2、 Smith. "". . p. 1883. Retrieved 1951.
• 3、 Bala, Muhammad D.,Friedrich, Holger B.,Soobramoney, Lynette. "Flexible pincer backbone revisited: CuSNS complexes as efficient catalysts in paraffin oxidation". supporting information. . Retrieved 2021/07/16.