tert-Butyl octanoate

Base Information

• Chemical Name: tert-Butyl octanoate
• CAS No.: 5457-66-9
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 226-717-0
• NSC Number: 23944
• DSSTox Substance ID: DTXSID90202995
• Nikkaji Number: J210.513F
• Wikidata: Q83076361
• Mol file: 5457-66-9.mol

Synonyms:tert-Butyl octanoate;5457-66-9;Octanoic acid, 1,1-dimethylethyl ester;Octanoic acid, tert-butyl ester;Octanoic acid-tert butyl ester;EINECS 226-717-0;AI3-31004;octanoic acid tert-butyl ester;t-butyl octanoate;tert-Butyl octanoate #;Octanoic acid, t-butyl ester;SCHEMBL3823631;DTXSID90202995;NSC23944;Octanoic acid,1-dimethylethyl ester;NSC 23944;NSC-23944;AKOS013211228

Chemical Property of tert-Butyl octanoate

Chemical Property:

• Vapor Pressure: 0.108mmHg at 25°C
• Boiling Point: 221.3°Cat760mmHg
• Flash Point: 88.4°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.68860
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCC(=O)OC(C)(C)C

Technology Process of tert-Butyl octanoate

There total 19 articles about tert-Butyl octanoate 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: 96.0%

acetic acid tert-butyl ester (540-88-5) + methyl octanate (111-11-5) → tert-butyl octanoate (5457-66-9)

Guidance literature:

With sodium 4-tert-butylphenolate; sodium t-butanolate; In tetrahydrofuran; for 6h; under 40 - 50 Torr;

DOI:10.1021/ol0067585

Reference yield: 94.0%

S-(pyridin-2-yl)octanethioate (89397-99-9) + tert-butyl alcohol (75-65-0) → tert-butyl octanoate (5457-66-9)

Guidance literature:

With copper(ll) bromide; In acetonitrile; for 0.25h; Ambient temperature;

DOI:10.1021/jo00184a009

Reference yield: 88.0%

2-pyridyl caprylate (89398-02-7) + tert-butyl alcohol (75-65-0) → tert-butyl octanoate (5457-66-9)

Guidance literature:

With copper(ll) bromide; In acetonitrile; at 80 ℃; for 0.5h;

DOI:10.1021/jo00184a009

upstream raw materials:

Octanoic acid

tert-butyl alcohol

isobutene

t-butyl bromide

Downstream raw materials:

Octanoic acid

tert-butyl alcohol

tert-butyl 2-hydroxyoctanoate

octanoic acid fluoride

Refernces

• 1、 Liu, Xin,Werner, Thomas. "Selective Construction of C?C and C=C Bonds by Manganese Catalyzed Coupling of Alcohols with Phosphorus Ylides". supporting information. p. 1096 - 1104. Retrieved 2020/12/31.
• 2、 Mamidi, Narsimha,Manna, Debasis. "Zn(OTf)2-promoted chemoselective esterification of hydroxyl group bearing carboxylic acids". . p. 2386 - 2396. Retrieved 2013/05/21.