sec-Butyl butyrate

Base Information

• Chemical Name: sec-Butyl butyrate
• CAS No.: 819-97-6
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915907098
• European Community (EC) Number: 212-465-9
• UNII: F3V310161P
• DSSTox Substance ID: DTXSID80862426
• Nikkaji Number: J43.280F
• Wikidata: Q27159521
• Mol file: 819-97-6.mol

Synonyms:sec-Butyl butyrate;819-97-6;butan-2-yl butanoate;2-Butyl butyrate;Butyric acid, sec-butyl ester;Butanoic acid, 1-methylpropyl ester;sec-Butyl n-butyrate;1-methylpropyl butanoate;UNII-F3V310161P;EINECS 212-465-9;F3V310161P;sec-butylbutyrate;SEC-BUTYL BUTANOATE;Butyric Acid sec-Butyl Ester;Butanoic acid, 2-butyl ester;1-METHYLPROPYL BUTYRATE;SCHEMBL1585214;CHEBI:87318;DTXSID80862426;MFCD15072150;B3559;D89025;Q27159521

Chemical Property of sec-Butyl butyrate

Chemical Property:

• Vapor Pressure: 3.48mmHg at 25°C
• Melting Point: -88.07°C (estimate)
• Refractive Index: 1.4000-1.4040
• Boiling Point: 152.5°C at 760 mmHg
• Flash Point: 46.7°C
• PSA: 26.30000
• Density: 0.876g/cm³
• LogP: 2.12820
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

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

sec-Butyl Butyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCC(=O)OC(C)CC

Technology Process of sec-Butyl butyrate

There total 5 articles about sec-Butyl butyrate 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: 93.9%

iso-butanol (78-92-2,15892-23-6) + butyric acid (107-92-6) → sec-butyl butyrate (819-97-6)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield: 33.0%

1,1-Di-sec-butoxy-butane (104723-48-0) → sec-butyl butyrate (819-97-6) + butanone (78-93-3) + iso-butanol (78-92-2,15892-23-6) + butyric acid (107-92-6)

Guidance literature:

With oxygen; cobalt(II) acetate; at 90 ℃; under 750.06 Torr; Mechanism; Rate constant; other oxygen pressure;

Reference yield:

butanoic acid anhydride (106-31-0) + iso-butanol (78-92-2,15892-23-6) → sec-butyl butyrate (819-97-6)

Guidance literature:

With pyridine; at 20 ℃; for 16h;

DOI:10.1016/j.tet.2010.01.053

upstream raw materials:

iso-butanol

butyric acid

1,1-Di-sec-butoxy-butane

butyryl chloride

Downstream raw materials:

iso-butanol

Refernces

• 1、 Divakar, Soundar. "Structure-function correlation in lipase catalysed esterification reactions of short and medium carbon chain length alcohols and acids". . p. 1919 - 1922. Retrieved 2007/10/03.
• 2、 Otera, Junzo,Dan-oh, Nobushisa,Nozaki, Hitosi. "Novel Template Effects of Distannoxane Catalysts in Highly Efficient Transesterification and Esterification". . p. 5307 - 5311. Retrieved 2007/10/02.