Butyl 3-hydroxybutanoate

Base Information

• Chemical Name: Butyl 3-hydroxybutanoate
• CAS No.: 53605-94-0
• Molecular Formula: C8H16O3
• Molecular Weight: 160.213
• Hs Code.: 2918199090
• European Community (EC) Number: 258-658-1
• DSSTox Substance ID: DTXSID20886065
• Nikkaji Number: J126.501F
• Wikidata: Q20878980
• Mol file: 53605-94-0.mol

Synonyms:Butyl 3-hydroxybutanoate;Butyl 3-hydroxybutyrate;53605-94-0;Butanoic acid, 3-hydroxy-, butyl ester;3-Hydroxybutyric acid butyl ester;EINECS 258-658-1;AI3-04198;Butyl 3-hydroxybutanoate #;SCHEMBL1455543;DTXSID20886065;FT-0704991;Q20878980

Chemical Property of Butyl 3-hydroxybutanoate

Chemical Property:

• Vapor Pressure: 0.00608mmHg at 25°C
• Boiling Point: 241.7°Cat760mmHg
• PKA: 14.39±0.20(Predicted)
• Flash Point: 95.4°C
• PSA: 46.53000
• Density: 0.989g/cm³
• LogP: 1.10060
• Water Solubility.: 31.1g/L at 20℃
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 160.109944368
• Heavy Atom Count: 11
• Complexity: 112

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)CC(C)O

Technology Process of Butyl 3-hydroxybutanoate

There total 9 articles about Butyl 3-hydroxybutanoate 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: 61.0%

ethyl acetoacetate (141-97-9) + butan-1-ol (71-36-3) → n-butyl 3-hydroxybutyrate (53605-94-0)

Guidance literature:

With sodium tetrahydroborate; at 0 - 20 ℃; for 12h;

Reference yield: 60.0%

acetoacetic acid methyl ester (105-45-3) + butan-1-ol (71-36-3) → n-butyl 3-hydroxybutyrate (53605-94-0)

Guidance literature:

With sodium tetrahydroborate; at 0 - 20 ℃; for 12h;

Reference yield: 52.0%

3-Hydroxybutyric acid (300-85-6,625-71-8,26063-00-3,29435-48-1) + butan-1-ol (71-36-3) → n-butyl 3-hydroxybutyrate (53605-94-0)

Guidance literature:

With Candida antarctica B lipase; In 2,2,4-trimethylpentane; at 40 ℃; for 24h; Enzymatic reaction;

DOI:10.1016/j.molcatb.2011.03.004

upstream raw materials:

butyl acetoacetate

ethyl acetoacetate

butan-1-ol

3-Hydroxybutyric acid

Refernces

• 1、 Kakasi-Zsurka, Sandor,Todea, Anamaria,But, Andrada,Paul, Cristina,Boeriu, Carmen G.,Davidescu, Corneliu,Nagy, Lajos,Kuki, Akos,Keki, Sandor,Peter, Francisc. "Biocatalytic synthesis of new copolymers from 3-hydroxybutyric acid and a carbohydrate lactone". experimental part. p. 22 - 28. Retrieved 2012/02/03.
• 2、 Mayorga, Humberto,Duque, Carmenza,Knapp, Holger,Winterhalter, Peter. "Hydroxyester disaccharides from fruits of cape gooseberry (Physalis peruviana)". . p. 439 - 445. Retrieved 2007/10/03.