5457-66-9

Basic information

• Product Name: tert-butyl octanoate
• Synonyms: tert-butyl octanoate;Octanoic acid tert-butyl ester;Ai3-31004;Einecs 226-717-0;Octanoic acid, 1,1-dimethylethyl ester
• CAS NO: 5457-66-9
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.31776
• EINECS: 226-717-0
• Mol File: 5457-66-9.mol
• Article Data: 12

Chemical Properties

• Boiling Point: 221.3°Cat760mmHg
• Flash Point: 88.4°C
• Appearance: /
• Density: 0.87g/cm³
• Vapor Pressure: 0.108mmHg at 25°C
• Refractive Index: 1.429
• CAS DataBase Reference: tert-butyl octanoate(CAS DataBase Reference)
• NIST Chemistry Reference: tert-butyl octanoate(5457-66-9)
• EPA Substance Registry System: tert-butyl octanoate(5457-66-9)

Safety Data

• Hazardous Substances Data: 5457-66-9(Hazardous Substances Data)

Usage

Synthesis Reference(s)

Journal of the American Chemical Society, 91, p. 1233, 1969 DOI: 10.1021/ja01033a044

InChI:InChI=1/C12H24O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H2,1-4H3

Upstream product

• 124-07-2 Octanoic acid 
• 75-65-0 tert-butyl alcohol 
• 115-11-7 isobutene 
• 507-19-7 t-butyl bromide 
• 6304-39-8 caprylic hydrazide 
• 35342-67-7 copper(II) t-butoxide 
• 124-13-0 Octanal 
• 89397-99-9 S-(pyridin-2-yl)octanethioate 
• 89398-02-7 2-pyridyl caprylate 
• 540-88-5 acetic acid tert-butyl ester 
• 111-11-5 methyl octanate 
• 111-27-3 hexan-1-ol 
• 111-64-8 n-octanoic acid chloride 
• 1907-33-1 lithium tert-butoxide 

Downstream Products

• 592-94-9 octanoic acid fluoride 
• 250342-82-6 tert-butyl 2-hydroxyoctanoate 
• 124-07-2 Octanoic acid 
• 75-65-0 tert-butyl alcohol 

Relevant articles and documents

Gram-Scale Preparation of Acyl Fluorides and Their Reactions with Hindered Nucleophiles

A series of acyl fluorides was synthesized at 100 mmol scale using phase-transfer-catalyzed halogen exchange between acyl chlorides and aqueous bifluoride solution. The convenient procedure consists of vigorous stirring of the biphasic mixture at room temperature, followed by extraction and distillation. Isolated acyl fluorides (usually 7-20 g) display excellent purity and can be transformed into sterically hindered amides and esters when treated with lithium amide bases and alkoxides under mild conditions.

Iridium-catalyzed α-alkylation of acetates with primary alcohols and diols

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