Butane-1,4-diyl diacetoacetate

Base Information

• Chemical Name: Butane-1,4-diyl diacetoacetate
• CAS No.: 13018-41-2
• Molecular Formula: C12H18 O6
• Molecular Weight: 258.271
• Hs Code.: 2918300090
• European Community (EC) Number: 235-873-9
• UNII: 77V2P4WCQ2
• DSSTox Substance ID: DTXSID70156381
• Nikkaji Number: J24.765K
• Wikidata: Q83024438
• Mol file: 13018-41-2.mol

Synonyms:Butane-1,4-diyl diacetoacetate;13018-41-2;4-(3-oxobutanoyloxy)butyl 3-oxobutanoate;EINECS 235-873-9;Butanoic acid, 3-oxo-, 1,4-butanediyl ester;SCHEMBL649327;77V2P4WCQ2;DTXSID70156381;1,4-Butanediol bis(acetoacetate);AKOS024334286;Bis(3-oxobutyric acid)1,4-butanediyl;1,1'-(1,4-Butanediyl) bis(3-oxobutanoate);Butanoic acid, 3-oxo-, 1,1'-(1,4-butanediyl) ester

Chemical Property of Butane-1,4-diyl diacetoacetate

Chemical Property:

• Vapor Pressure: 1.04E-05mmHg at 25°C
• Boiling Point: 371.4°Cat760mmHg
• Flash Point: 163.2°C
• PSA: 86.74000
• Density: 1.133g/cm³
• LogP: 0.81120
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 258.11033829
• Heavy Atom Count: 18
• Complexity: 289

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)CC(=O)OCCCCOC(=O)CC(=O)C

Technology Process of Butane-1,4-diyl diacetoacetate

There total 5 articles about Butane-1,4-diyl diacetoacetate 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: 90.0%

Butane-1,4-diol (110-63-4) + acetoacetic acid methyl ester (105-45-3) → 3-oxobutyric acid 4-(3-oxobutyryloxy)butyl ester (13018-41-2)

Guidance literature:

With dmap; In toluene; for 18h; Heating;

DOI:10.1021/ol0357999

Reference yield:

Butane-1,4-diol (110-63-4) + tert-butyl acetoacetate (1694-31-1) → 3-oxobutyric acid 4-(3-oxobutyryloxy)butyl ester (13018-41-2)

Guidance literature:

at 150 ℃; for 4h; Dean-Stark;

Reference yield:

Butane-1,4-diol (110-63-4) + ethyl acetoacetate (141-97-9) → 3-oxobutyric acid 4-(3-oxobutyryloxy)butyl ester (13018-41-2)

Guidance literature:

at 200 ℃;

DOI:10.1021/ja01525a024

upstream raw materials:

Butane-1,4-diol

ethyl acetoacetate

acetoacetic acid methyl ester

4-methyleneoxetan-2-one

Refernces

• 1、 Patterson et al.. "-". . p. 4213,4217. Retrieved 1959.
• 2、 -. "NOVEL COMPOSITIONS COMPRISING THE REACTION PRODUCT OF ACETOACETYLATED POLYOLS AND VANILLIN AND MELAMINE-FORMALDEHYDE RESIN COATING COMPOSITIONS THEREOF". Paragraph 0038-0039. . Retrieved 2017/10/31.
• 3、 Cohen, Frederick,Collins, Shawn K.,Overman, Larry E.. "Assembling Polycyclic Bisguanidine Motifs Resembling Batzelladine Alkaloids by Double Tethered Biginelli Condensations". . p. 4485 - 4488. Retrieved 2007/10/03.