3,4-Dimethyloxetan-2-one

Base Information

• Chemical Name: 3,4-Dimethyloxetan-2-one
• CAS No.: 5402-54-0
• Molecular Formula: C5H8 O2
• Molecular Weight: 100.117
• Hs Code.: 2932209090
• NSC Number: 5135
• DSSTox Substance ID: DTXSID50277942
• Nikkaji Number: J139.667F
• Mol file: 5402-54-0.mol

Synonyms:5402-54-0;3,4-dimethyloxetan-2-one;NSC5135;.alpha.-Methyl crotonolactone;SCHEMBL576767;2,3-dimethyl-beta-propiolactone;DTXSID50277942;NSC 5135;NSC-5135;2,3-Dimethyl-3-hydroxypropanoic acid lactone

Chemical Property of 3,4-Dimethyloxetan-2-one

Chemical Property:

• Vapor Pressure: 6.27mmHg at 25°C
• Boiling Point: 140°Cat760mmHg
• Flash Point: 38.4°C
• PSA: 26.30000
• Density: 1.016g/cm³
• LogP: 0.56780
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.052429494
• Heavy Atom Count: 7
• Complexity: 98.3

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(OC1=O)C

Technology Process of 3,4-Dimethyloxetan-2-one

There total 2 articles about 3,4-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:

→ α,β-dimethyl-β-propiolactone (5402-54-0) + butene-2 (107-01-7)

Guidance literature:

With water; at 30 - 40 ℃;

Reference yield:

carbon monoxide (201230-82-2) + 4-Nitrophenyl isocyanate (100-28-7) + 2,3-cis-epoxybutane (925669-95-0) → α,β-dimethyl-β-propiolactone (5402-54-0) + trans-5,6-dimethyl-3-(4-nitrophenyl)-1,3-oxazinane-2,4-dione

Guidance literature:

[(N,N'-salicylideneimine derivative)Al(THF)2]⁺[Co(CO)4]^-; In hexane; at 25 ℃; for 12h; under 41372.9 Torr;

DOI:10.1021/ja069065d

Reference yield: 96.0%

carbon monoxide (201230-82-2) + cis-α,β-dimethyl-β-propiolactone (5402-54-0,69780-66-1,69780-67-2,114613-80-8,125827-30-7,138665-82-4) → trans-2,3-dimethylsuccinic anhydride (5866-20-6,5866-21-7,7475-92-5,16844-07-8,35046-66-3,35392-94-0)

Guidance literature:

With ({1,2-di[(2-OH-3,5-di-tBu)PhCH=N]Ph}Al[THF]2)⁺[Co(CO)4]^-; In toluene; at 50 ℃; for 24h; under 10343 Torr;

DOI:10.1021/ja048946m

upstream raw materials:

carbon monoxide

4-Nitrophenyl isocyanate

2,3-cis-epoxybutane

Downstream raw materials:

2,3-dimethylbutyric acid

α-methyl-β-phenylbutyric acid

3-methyl-5H-furan-2-one

trans-2,3-dimethylsuccinic anhydride