4,4-Dimethyloxetan-2-one

Base Information

• Chemical Name: 4,4-Dimethyloxetan-2-one
• CAS No.: 1823-52-5
• Molecular Formula: C5H8O2
• Molecular Weight: 100.117
• Hs Code.: 2932209090
• European Community (EC) Number: 605-963-6
• DSSTox Substance ID: DTXSID40436586
• Nikkaji Number: J100.743B
• Wikidata: Q82251873
• Mol file: 1823-52-5.mol

Synonyms:4,4-dimethyloxetan-2-one;1823-52-5;2,2-Dimethyloxetane-4-one;3-isovalerolactone;2-Oxetanone, 4,4-dimethyl-;SCHEMBL1331203;DTXSID40436586;WHBGXDGQNOAWLX-UHFFFAOYSA-N;Butyric acid, 3-hydroxy-3-methyl-, .beta.-lactone

Chemical Property of 4,4-Dimethyloxetan-2-one

Chemical Property:

• Vapor Pressure: 9.205mmHg at 25°C
• Melting Point: -26.5--26 °C
• Boiling Point: 131.612oC at 760 mmHg
• Flash Point: 33.65oC
• PSA: 26.30000
• Density: 1.033g/cm3
• LogP: 0.71190
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.052429494
• Heavy Atom Count: 7
• Complexity: 105

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)O1)C

Technology Process of 4,4-Dimethyloxetan-2-one

There total 6 articles about 4,4-Dimethyloxetan-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: 83.0%

2-methyl-1,2-epoxypropane (558-30-5) + carbon monoxide (201230-82-2) → 4,4-dimethyloxetan-2-one (1823-52-5) + pivalolactone (1955-45-9,24969-13-9)

Guidance literature:

[(salph)Al(THF)2]⁽¹⁺⁾*[Co(CO)4]^(1-); at 50 ℃; for 1h; under 45510.2 Torr;

DOI:10.1021/ja017434u

Reference yield:

2-methyl-1,2-epoxypropane (558-30-5) + carbon monoxide (201230-82-2) → 4,4-dimethyloxetan-2-one (1823-52-5) + 2-methylpropenal (78-85-3,25120-30-3) + pivalolactone (1955-45-9,24969-13-9) + 2-methyl-propan-1-ol (78-83-1) + isobutyraldehyde (78-84-2)

Guidance literature:

With tetrahydrofuran; 1,4-dioxane; sodium tetracarbonyl cobaltate; for 18h;

DOI:10.1021/acscatal.0c03492

Reference yield:

2-methyl-1,2-epoxypropane (558-30-5) + carbon monoxide (201230-82-2) → 4,4-dimethyloxetan-2-one (1823-52-5) + 2-methylpropenal (78-85-3,25120-30-3) + pivalolactone (1955-45-9,24969-13-9) + 2-methyl-propan-1-ol (78-83-1) + 3-hydroxy-2-methyl-1-propene (513-42-8)

Guidance literature:

With sodium tetracarbonyl cobaltate; Dimethyl glutarate; C₆₀H₄₂AlClN₂O₄; at 22 ℃; for 24h; under 46544.6 Torr; regioselective reaction;

upstream raw materials:

2-methyl-1,2-epoxypropane

carbon monoxide

isopropyl diazoacetate

Downstream raw materials:

ethyl 3-hydroxy-3-methylbutanoate

β-hydroxy-isovaleric acid diethylamide

β-hydroxy-isovaleric acid anilide

phenyl 3,3-dimethylacrylate