1-Hydroxybutan-2-one

Base Information

• Chemical Name: 1-Hydroxybutan-2-one
• CAS No.: 5077-67-8
• Molecular Formula: C4H8O2
• Molecular Weight: 88.1063
• Hs Code.: 2914400090
• European Community (EC) Number: 225-790-6
• UNII: M57N50D82D
• DSSTox Substance ID: DTXSID1063693
• Nikkaji Number: J203.283J
• Wikidata: Q27160237
• Metabolomics Workbench ID: 44916
• Mol file: 5077-67-8.mol

Synonyms:1-hydroxy-2-butanone

Chemical Property of 1-Hydroxybutan-2-one

Chemical Property:

• Vapor Pressure: 0.854mmHg at 25°C
• Melting Point: 15°C (estimate)
• Refractive Index: 1.411
• Boiling Point: 160 °C at 760 mmHg
• PKA: 12.96±0.10(Predicted)
• Flash Point: 60 °C
• PSA: 37.30000
• Density: 0.987 g/cm³
• LogP: -0.04220
• Storage Temp.: 2-8°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.052429494
• Heavy Atom Count: 6
• Complexity: 49.5

Purity/Quality:

99%, ^*data from raw suppliers

1-HYDROXY-2-BUTANONE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)CO
• Description: May be synthesized from l-chlorobutan-2-one by hydrolysis or by heating the chloro compound with potassium formate in methanol; the ethyl ester may be prepared by bacterial oxidation of the corresponding glycol with Aspergillus niger.

Technology Process of 1-Hydroxybutan-2-one

There total 76 articles about 1-Hydroxybutan-2-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: 91.0%

ethylglyoxal (4417-81-6) → 1-Hydroxy-2-butanone (5077-67-8)

Guidance literature:

With bis(η5-cyclopentadienyl)hafnium dihydride; In isopropyl alcohol; at 80 ℃; for 8h;

DOI:10.1021/jo00251a016

Reference yield: 84.0%

1,2-dihydroxybutane (584-03-2) → 1-Hydroxy-2-butanone (5077-67-8)

Guidance literature:

With Fe⁽²⁺⁾*C₁₂H₁₃N₃*2CF₃O₃S^(1-); dihydrogen peroxide; In water; acetonitrile; at 20 ℃; for 0.25h; chemoselective reaction;

DOI:10.1039/c3cc41131a

Reference yield: 50.6%

1-butylene (106-98-9,9003-28-5) → (+/-)-2-hydroxybutanal (86943-35-3) + propionaldehyde (123-38-6) + 1-Hydroxy-2-butanone (5077-67-8) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With air; dihydrogen peroxide; for 0.5h; Further Variations:; reaction time; Product distribution; Kinetics; UV-irradiation;

DOI:10.1039/b002053m

upstream raw materials:

diazomethane

hydroxy-2-propanone

1-butylene

3,4-butenediol

Downstream raw materials:

2-phenylhydrazono-butyraldehyde phenylhydrazone

1-hydroxy-butan-2-one-(2,4-dinitro-phenylhydrazone)

1,2-dihydro-4-ethyl-2H-imidazol-2-one

ethylglyoxal

Refernces

• 1、 Knipe, Cox. "-". . p. 3429. Retrieved 1973.
• 2、 Zhang, Jian-Dong,Chang, Ya-Wen,Dong, Rui,Yang, Xiao-Xiao,Gao, Li-Li,Li, Jing,Huang, Shuang-Ping,Guo, Xing-Mei,Zhang, Chao-Feng,Chang, Hong-Hong. "Enantioselective Cascade Biocatalysis for Deracemization of Racemic β-Amino Alcohols to Enantiopure (S)-β-Amino Alcohols by Employing Cyclohexylamine Oxidase and ω-Transaminase". . p. 124 - 128. Retrieved 2020/09/21.
• 3、 -. "Preparation method of 1-hydroxyl-2-alkanone". Paragraph 0033-0034; 0042; 0046-0047. . Retrieved 2020/07/12.