1-Bromo-6-methylheptane

Base Information

• Chemical Name: 1-Bromo-6-methylheptane
• CAS No.: 52648-04-1
• Molecular Formula: C8H17Br
• Molecular Weight: 193.127
• Hs Code.: 2903399090
• European Community (EC) Number: 829-829-3
• DSSTox Substance ID: DTXSID6068779
• Nikkaji Number: J429.190E
• Wikidata: Q81995544
• Mol file: 52648-04-1.mol

Synonyms:1-Bromo-6-methylheptane;52648-04-1;1-Bromoisooctane;Heptane, 1-bromo-6-methyl-;65871-38-7;isooctylbromid;i-octylbromide;Iso-Octyl Bromide;6-Methylheptyl bromide;SCHEMBL3180801;DTXSID6068779;MFCD00049139;AKOS009031589;AM806997;FT-0724184;EN300-19884

Chemical Property of 1-Bromo-6-methylheptane

Chemical Property:

• Vapor Pressure: 0.739mmHg at 25°C
• Refractive Index: 1.45
• Boiling Point: 190.8 °C at 760 mmHg
• Flash Point: 56.1 °C
• PSA: 0.00000
• Density: 1.108 g/cm³
• LogP: 3.59770
• Solubility.: DCM, Hexanes
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 192.05136
• Heavy Atom Count: 9
• Complexity: 50.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Bromo-6-methylheptane 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCCCBr
• Uses: 1-Bromo-6-methylheptane is a useful reagent for synthesis. It is an intermediate in the synthesis of Isononylphenol (I420140), a material used in the preparation method of UV/heat dual-curing blocked polyisocyanate emulsion.

Technology Process of 1-Bromo-6-methylheptane

There total 9 articles about 1-Bromo-6-methylheptane 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: 85.0%

6-methylheptanol (1653-40-3) → 1-bromo-6-methylheptane (52648-04-1)

Guidance literature:

With bromine; triphenylphosphine; In dichloromethane; at 0 ℃; for 2h;

DOI:10.3762/bjoc.7.200

Reference yield:

1,6-dibromo-6-methylheptane (211757-44-7) → 1-bromo-6-methylheptane (52648-04-1)

Guidance literature:

With acetic acid; zinc; Yield given. Multistep reaction; 1.) THF, r.t., 10 h, 2.) THF, 12 h;

DOI:10.1002/(SICI)1521-3773(19980703)37:12<1679::AID-ANIE1679>3.0.CO;2-B

Reference yield:

toluene-4-sulfonic acid 6-methyl-heptyl ester (929627-19-0) → 1-bromo-6-methylheptane (52648-04-1)

Guidance literature:

With lithium bromide; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1246/bcsj.75.111

upstream raw materials:

6-methylheptanol

1,6-dibromo-6-methylheptane

toluene-4-sulfonic acid 6-methyl-heptyl ester

1-bromo-5-methylpentane

Downstream raw materials:

6-methylheptane-1-thiol

methyl 2,9-dimethyldecanoate

2,9-dimethyldecanal

methyl (Z)-4,11-dimethyldodec-2-enoate

Refernces

• 1、 Dickschat, Jeroen S.,Bruns, Hilke,Riclea, Ramona. "Novel fatty acid methyl esters from the actinomycete Micromonospora aurantiaca". supporting information; experimental part. p. 1697 - 1712. Retrieved 2012/02/04.
• 2、 Guijarro, Albert,Rosenberg, David M.,Rieke, Reuben D.. "The reaction of active zinc with organic bromides". . p. 4155 - 4167. Retrieved 2007/10/03.