5-Methyl-5-propyl-1,3-dioxan-2-one

Base Information

• Chemical Name: 5-Methyl-5-propyl-1,3-dioxan-2-one
• CAS No.: 7148-50-7
• Molecular Formula: C8H14O3
• Molecular Weight: 158.197
• Hs Code.: 2932999099
• European Community (EC) Number: 230-465-7
• NSC Number: 65885
• UNII: FXX4CCT5JI
• DSSTox Substance ID: DTXSID7064574
• Nikkaji Number: J227.400K
• Wikidata: Q27278276
• Mol file: 7148-50-7.mol

Synonyms:5-Methyl-5-propyl-1,3-dioxan-2-one;7148-50-7;1,3-Dioxan-2-one, 5-methyl-5-propyl-;5-Methyl-5-propyl-2-dioxanone;FXX4CCT5JI;UNII-FXX4CCT5JI;NSC 65885;5-Methyl-5-propyl-2-dioxanone (80per cent);EINECS 230-465-7;NSC-65885;Carbonic acid, cyclic 2-methyl-2-propyltrimethylene ester;NSC65885;1, 5-methyl-5-propyl-;SCHEMBL47824;DTXSID7064574;MFCD00023865;AKOS006271472;CS-W016204;DS-2165;5-Methyl-5-propyl-2-dioxanone (80%);AM20100675;CARISOPRODOL IMPURITY B [EP IMPURITY];FT-0671933;FT-0671934;A866430;Q27278276

Chemical Property of 5-Methyl-5-propyl-1,3-dioxan-2-one

Chemical Property:

• Vapor Pressure: 0.0108mmHg at 25°C
• Boiling Point: 262.6°Cat760mmHg
• Flash Point: 114.9°C
• PSA: 35.53000
• Density: 1.004g/cm³
• LogP: 1.95960
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99.9% ^*data from raw suppliers

5-Methyl-5-propyl-2-dioxanone(80%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC1(COC(=O)OC1)C

Technology Process of 5-Methyl-5-propyl-1,3-dioxan-2-one

There total 6 articles about 5-Methyl-5-propyl-1,3-dioxan-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:

2-methyl-2-propyl-1,3-propanediol (78-26-2) + bis(trichloromethyl) carbonate (32315-10-9) → 5-Methyl-5-n-propyl-1,3-dioxan-2-one (7148-50-7)

Guidance literature:

With triethylamine; In tetrahydrofuran; at -78 - 20 ℃; for 16h;

Reference yield:

3-methyl 3-n-propyl oxetane (13911-97-2) + carbon dioxide (124-38-9,18923-20-1) → 5-Methyl-5-n-propyl-1,3-dioxan-2-one (7148-50-7)

Guidance literature:

With C₄₉H₇₄AlNO₄; bis(triphenylphosphoranylidene)ammonium iodide; In butanone; at 110 ℃; for 24h; under 7500.75 Torr; Autoclave; Sealed tube;

DOI:10.1002/adsc.201500895

Reference yield:

2-methyl-2-propyl-1,3-propanediol (78-26-2) + Diethyl carbonate (105-58-8,76619-83-5) → 5-Methyl-5-n-propyl-1,3-dioxan-2-one (7148-50-7)

Guidance literature:

With sodium methylate; Entfernen des entstehenden Aethanols;

DOI:10.1021/ja01550a044 DOI:10.1021/jo01094a010

upstream raw materials:

phosgene

2-methyl-2-propyl-1,3-propanediol

Diethyl carbonate

bis(trichloromethyl) carbonate

Downstream raw materials:

2-methyl-2-propyl-3-hydroxypropylcarbamate

2-Methyl-2-propyl-3-morpholinocarbonyloxy-propanol-(1)

2-Methyl-2-propyl-3--propanol-(1)

2-Methyl-2-propyl-3-<(p-carboxy-phenyl)-carbamoyloxy>-propanol-(1)

Refernces

• 1、 Guo, Wusheng,Laserna, Victor,Rintjema, Jeroen,Kleij, Arjan W.. "Catalytic One-Pot Oxetane to Carbamate Conversions: Formal Synthesis of Drug Relevant Molecules". . p. 1602 - 1607. Retrieved 2016/10/13.
• 2、 Gorodetskii, L. Sh.,Volzhina, O. N.,Kuznetsova, I. A.,Alekseeva, E. N.. "PREPARATION OF CARBAMATES". . p. 474 - 477. Retrieved 2007/10/02.