Ethyl 2-bromooctanoate

Base Information

• Chemical Name: Ethyl 2-bromooctanoate
• CAS No.: 5445-29-4
• Molecular Formula: C₁₀H₁₉BrO₂
• Molecular Weight: 251.164
• Hs Code.: 29159000
• European Community (EC) Number: 226-647-0
• NSC Number: 21989
• DSSTox Substance ID: DTXSID601031644
• Nikkaji Number: J60.893I
• Mol file: 5445-29-4.mol

Synonyms:Ethyl 2-bromooctanoate;5445-29-4;Ethyl 2-bromocaprylate;Octanoic acid, 2-bromo-, ethyl ester;2-bromooctanoic acid ethyl ester;EINECS 226-647-0;ETHYL2-BROMOOCTANOATE;a-Bromo-octanoicacidethylester;ethyl-2-bromooctanoate;ethyl alpha-bromocaprylate;ethyl (RS)-2-bromooctanoate;Ethyl 2-bromocaprylate, 97%;SCHEMBL1007430;2-bromo-octanoic acid ethyl ester;2-Bromo octanoic acid ethyl ester;DTXSID601031644;Octanoic acid, 2-bromoethyl ester;NSC21989;MFCD00042603;NSC 21989;NSC-21989;AKOS015915824;AS-57642;Ethyl 2-bromocaprylate, >=97.0% (GC);FT-0611589;D70580;A830190

Chemical Property of Ethyl 2-bromooctanoate

Chemical Property:

• Vapor Pressure: 0.0327mmHg at 25°C
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 243.1 °C at 760 mmHg
• Flash Point: 112.1 °C
• PSA: 26.30000
• Density: 1.192 g/cm³
• LogP: 3.28340
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 250.05684
• Heavy Atom Count: 13
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

Ethyl2-Bromooctanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCC(C(=O)OCC)Br

Technology Process of Ethyl 2-bromooctanoate

There total 9 articles about Ethyl 2-bromooctanoate 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: 80.0%

2-bromooctanoic acid (2623-82-7,70610-87-6) + sulfuric acid (7664-93-9) → ethyl-2-bromooctanoate (138286-76-7,5445-29-4)

Guidance literature:

In diethyl ether; ethanol;

Reference yield: 48.0%

ethanol (64-17-5) + 1-chloro-1-(phenylthio)-1-octene (83818-62-6) → ethyl-2-bromooctanoate (138286-76-7,5445-29-4)

Guidance literature:

With bromine; at -45 ℃; for 2h;

Reference yield:

ethanol (64-17-5) + Octanoic acid (124-07-2) → ethyl-2-bromooctanoate (138286-76-7,5445-29-4)

Guidance literature:

Multistep reaction; (i) SOCl₂, (ii) Br₂, phosphorus, (iii) /BRN= 1718733/;

upstream raw materials:

ethanol

Octanoic acid

2-bromooctanoic acid

1-Methylthio-1-(trimethylsilyl)-1-octen

Downstream raw materials:

4-(4-Chlorphenoxy)-α-phenoxy-caprylsaeure

2-[4-(4-Chloro-phenoxy)-phenoxy]-octanoic acid ethyl ester

2-{4-[4-(1-Ethoxycarbonyl-heptyloxy)-phenylsulfanyl]-phenoxy}-octanoic acid ethyl ester

2-{4-[4-(1-Ethoxycarbonyl-heptyloxy)-benzenesulfonyl]-phenoxy}-octanoic acid ethyl ester

Refernces

• 1、 -. "Cosmetic compositions". . . Retrieved 2008/06/13.
• 2、 Szabolcs,Kruppa,Sagi,Otvos. "Unnatural nucleosides and nucleotides. III. Preparation of 2-14C and 4-14C labelled 5-alkyluracils and 5-alkyl-2'-deoxyuridines". . p. 713 - 726. Retrieved 2007/10/08.