2-Hexanone

Base Information

• Chemical Name: 2-Hexanone
• CAS No.: 591-78-6
• Molecular Formula: C6H12O
• Molecular Weight: 100.161
• Hs Code.: 2914.19 Oral rat LD50: 2590 mg/kg
• European Community (EC) Number: 209-731-1
• ICSC Number: 0489
• UN Number: 1224,1993
• UNII: 6QDY60NH6N
• DSSTox Substance ID: DTXSID0022068
• Nikkaji Number: J3.303K
• Wikipedia: 2-Hexanone
• Wikidata: Q209404
• Metabolomics Workbench ID: 5454
• ChEMBL ID: CHEMBL195861
• Mol file: 591-78-6.mol

Synonyms:2 Hexanone;2-Hexanone;Butylmethyl Ketone;Hexan 2 one;Hexan-2-one;Ketone, Butylmethyl;Ketone, Methyl n-Butyl;Methyl n Butyl Ketone;Methyl n-Butyl Ketone;n-Butyl Ketone, Methyl

Chemical Property of 2-Hexanone

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -57 °C
• Refractive Index: n20/D 1.401(lit.)
• Boiling Point: 127.8 °C at 760 mmHg
• Flash Point: 35 °C
• PSA: 17.07000
• Density: 0.803 g/cm³
• LogP: 1.76560
• Water Solubility.: 2 g/100 mL (20℃)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 100.088815002
• Heavy Atom Count: 7
• Complexity: 57.2
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T:Toxic
• Statements: R10:; R48/23:; R62:; R67:
• Safety Statements: S36/37:; S45:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCCC(=O)C
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C , on spraying or dispersing much faster.
• Effects of Short Term Exposure: The substance is irritating to the eyes and respiratory tract. The substance may cause effects on the nervous system. Exposure far above the OEL could cause unconsciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis. The substance may have effects on the nervous system.

Technology Process of 2-Hexanone

There total 335 articles about 2-Hexanone 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: 71.0%

hypochlorous acid 1-methyl-pentyl ester (40137-10-8) → 2,5-dimethyltetrahydrofuran (1003-38-9) + n-hexan-2-ol (626-93-7) + n-hexan-2-one (591-78-6) + 5-chlorohexan-2-ol (52355-86-9)

Guidance literature:

With sodium hydrogencarbonate; iron(II) sulfate; In tetrachloromethane; Ambient temperature; protected from the light;

DOI:10.1016/0040-4020(81)85021-1

Reference yield: 59.0%

2,5-dimethylfuran (625-86-5) → 2,5-dimethyltetrahydrofuran (1003-38-9) + hexane-2,5-diol (2935-44-6) + n-hexan-2-one (591-78-6)

Guidance literature:

With 5 wt% ruthenium/carbon; sodium sulfate; isopropyl alcohol; In water; at 80 ℃; for 2h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.apcata.2017.06.010

Reference yield:

D-sorbitol (50-70-4) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + TETRAHYDROPYRANE (142-68-7) + 2-methyltetrahydrofuran (96-47-9) + 2,5-dimethyltetrahydrofuran (1003-38-9) + methanol (67-56-1) + propan-1-ol (71-23-8) + 2-Methylcyclopentanone (1120-72-5) + 3-methyl-cyclopentanone (1757-42-2,6195-92-2) + propylene glycol (57-55-6,63625-56-9) + ethanol (64-17-5) + n-hexan-3-ol (623-37-0) + 2-methylpentan-1-ol (105-30-6) + (S)-Ethyl lactate (687-47-8) + pentan-1-ol (71-41-0) + vinyl formate (692-45-5) + n-hexan-2-one (591-78-6) + n-hexan-3-one (589-38-8) + Isopropyl acetate (108-21-4) + 3-Hydroxy-2-pentanone (3142-66-3,113919-08-7) + acetic acid (64-19-7,77671-22-8) + propionaldehyde (123-38-6) + 2-Pentanone (107-87-9) + propionic acid (802294-64-0,79-09-4) + 1-Hydroxy-2-butanone (5077-67-8) + 2,5-hexanedione (110-13-4) + isopropyl alcohol (67-63-0,8013-70-5) + acetone (67-64-1) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + pentan-3-one (96-22-0) + isobutyric Acid (79-31-2) + butanone (78-93-3) + iso-butanol (78-92-2,15892-23-6) + hexanoic acid (142-62-1) + Isosorbide (652-67-5) + butyric acid (107-92-6) + 2.3-butanediol (513-85-9) + hexan-1-ol (111-27-3) + valeric acid (109-52-4)

Guidance literature:

platinum on carbon; In water; for 3h; Direct aqueous phase reforming;

upstream raw materials:

2,5-dimethyltetrahydrofuran

2-methyloxane

n-butyl magnesium bromide

Ketene

Downstream raw materials:

propene

ethane

methyl vinyl ketone

acetone

Refernces

• 1、 Nyberg, Eric D.,Drago, Russell S.. "Rh(I)-Cu(II) Catalyzed Oxidation of 1-Hexene by O2 Using Immobilized, Site-Separated Organosulfide Complexes". . p. 4966 - 4968. Retrieved 1981.
• 2、 Daschkewitsch. "-". . . Retrieved 1948.
• 3、 Murphy, Luke J.,Ruddy, Adam J.,McDonald, Robert,Ferguson, Michael J.,Turculet, Laura. "Activation of Molecular Hydrogen and Oxygen by PSiP Complexes of Cobalt". . p. 4481 - 4493. Retrieved 2018.
• 4、 Acharyya, Shankha Shubhra,Ghosh, Shilpi,Adak, Shubhadeep,Singh, Raghuvir,Saran, Sandeep,Bal, Rajaram. "Selective oxidation of n-hexane by Cu (II) nanoclusters supported on nanocrystalline zirconia catalyst". . p. 5816 - 5822. Retrieved 2015.
• 5、 Cordon, Jesus,Jimenez-Oses, Gonzalo,Lopez-De-Luzuriaga, Jose M.,Monge, Miguel,Olmos, M. Elena,Pascual, David. "Experimental and theoretical study of gold(III)-catalyzed hydration of alkynes". . p. 3823 - 3830. Retrieved 2014.
• 6、 Li, Zhi,Buetikofer, Lukas,Witholt, Bernard. "High-throughput measurement of the enantiomeric excess of chiral alcohols by using two enzymes". . p. 1698 - 1702. Retrieved 2004.
• 7、 Althikrallah, Hanan,Kozhevnikova, Elena F.,Kozhevnikov, Ivan V.. "Facile gas-phase hydrodeoxygenation of 2,5-dimethylfuran over bifunctional metal-acid catalyst Pt-Cs2.5H0.5PW12O40". supporting information. p. 227 - 230. Retrieved 2021/01/14.
• 8、 Lücke, Marcel-Philip,Yao, Shenglai,Driess, Matthias. "Boosting homogeneous chemoselective hydrogenation of olefins mediated by a bis(silylenyl)terphenyl-nickel(0) pre-catalyst". . p. 2909 - 2915. Retrieved 2021/03/14.