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

• 592-94-9 octanoic acid fluoride 
• 1907-33-1 lithium tert-butoxide 
• 111-64-8 n-octanoic acid chloride 
• 86302-43-4 (tert-Butoxycarbonylmethylene)triphenylphosphorane 
• 111-27-3 hexan-1-ol 
• 124-07-2 Octanoic acid 
• 540-88-5 acetic acid tert-butyl ester 
• 75-65-0 tert-butyl alcohol 
• 111-11-5 methyl octanate 
• 124-13-0 Octanal 
• 6304-39-8 caprylic hydrazide 
• 35342-67-7 copper(II) t-butoxide 
• 507-19-7 t-butyl bromide 
• 115-11-7 isobutene 

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

Selective Construction of C?C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides

Herein, we report the manganese catalyzed coupling of alcohols with phosphorus ylides. The selectivity in the coupling of primary alcohols with phosphorus ylides to form carbon-carbon single (C?C) and carbon-carbon double (C=C) bonds can be controlled by the ligands. In the conversion of more challenging secondary alcohols with phosphorus ylides the selectivity towards the formation of C?C vs. C=C bonds can be controlled by the reaction conditions, namely the amount of base. The scope and limitations of the coupling reactions were thoroughly evaluated by the conversion of 21 alcohols and 15 ylides. Notably, compared to existing methods, which are based on precious metal complexes as catalysts, the present catalytic system is based on earth abundant manganese catalysts. The reaction can also be performed in a sequential one-pot reaction generating the phosphorus ylide in situ followed manganese catalyzed C?C and C=C bond formation. Mechanistic studies suggest that the C?C bond was generated via a borrowing hydrogen pathway and the C=C bond formation followed an acceptorless dehydrogenative coupling pathway. (Figure presented.).

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

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