Butanoic acid, 1,1-dimethylethyl ester

Base Information

• Chemical Name: Butanoic acid, 1,1-dimethylethyl ester
• CAS No.: 2308-38-5
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• NSC Number: 53778
• DSSTox Substance ID: DTXSID40177649
• Nikkaji Number: J520.349J
• Wikidata: Q83047952
• Mol file: 2308-38-5.mol

Synonyms:tert-butyl butanoate;2308-38-5;tert-Butyl butyrate;Butanoic acid, 1,1-dimethylethyl ester;butyric acid tert-butyl ester;CH3CH2CH2C(O)OC(CH3)3;AI3-06048;t-butyl butyrate;tert-Butyl butyrate #;starbld0037796;1,1-Dimethylethyl butanoate;SCHEMBL10446;butanoic acid tert-butyl ester;DTXSID40177649;NSC53778;NSC 53778;NSC-53778;AKOS013211827

Chemical Property of Butanoic acid, 1,1-dimethylethyl ester

Chemical Property:

• Vapor Pressure: 5.3mmHg at 25°C
• Melting Point: -88.07°C (estimate)
• Refractive Index: 1.3790 (estimate)
• Boiling Point: 143.6°Cat760mmHg
• Flash Point: 39.1°C
• PSA: 26.30000
• Density: 0.878g/cm³
• LogP: 2.12820
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 111

Purity/Quality:

99% ^*data from raw suppliers

tert-Butyl butyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)OC(C)(C)C

Technology Process of Butanoic acid, 1,1-dimethylethyl ester

There total 2 articles about Butanoic acid, 1,1-dimethylethyl ester 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:

acetic acid tert-butyl ester (540-88-5) + butanoic acid methyl ester (623-42-7) → acetic acid methyl ester (79-20-9) + tert-butyl butyrate (2308-38-5)

Guidance literature:

With sodium t-butanolate; In tetrahydrofuran; Rate constant;

DOI:10.1021/ja980584t

Reference yield:

tert-butyl crotonate (3246-27-3) → 1-butylene (106-98-9,9003-28-5) + tert-butyl butyrate (2308-38-5) + 1-tert-Butoxy-2-butanol (75567-10-1)

Guidance literature:

With 9-borabicyclo[3.3.1]nonane dimer; dihydrogen peroxide; sodium acetate; Product distribution; Mechanism; 1.) THF, 25 deg C, 72 h, 2.) 0 deg C, room temp.;

DOI:10.1021/jo00333a009

Reference yield: 96.0%

1-((R)-Chloro-cyclohexylidene-methanesulfinyl)-4-methyl-benzene (867150-88-7) + tert-butyl butyrate (2308-38-5) → tert-butyl 2-{1-[chloro(p-tolylsulfinyl)methyl]cyclohexyl}butanoate (867150-93-4)

Guidance literature:

tert-butyl butyrate; With lithium diisopropyl amide; In tetrahydrofuran; at -75 ℃;

1-((R)-Chloro-cyclohexylidene-methanesulfinyl)-4-methyl-benzene; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2005.06.172

upstream raw materials:

tert-butyl crotonate

acetic acid tert-butyl ester

butanoic acid methyl ester

Downstream raw materials:

ethyl 2-nitrobutanoate

2-(Methyl-diphenyl-silanyl)-butyric acid tert-butyl ester

2(S)-benzyloxycarbonylamino-5-keto-6-t-butyloxycarbonyl octanoic acid benzylester

(3R,4S)-3-ethyl-4-<(S)-1-<(tert-butyldimethylsilyl)oxy>-phenylmethyl>-2-azetidinone

Refernces

• 1、 Brown, Herbert C.,Chen, Jackson C.. "Hydroboration. 57. Hydroboration with 9-Borabicyclononane of Alkenes Containing Representative Functional Groups". . p. 3978 - 3988. Retrieved 2007/10/02.