1-Bromo-4-methylpentane

Base Information

• Chemical Name: 1-Bromo-4-methylpentane
• CAS No.: 626-88-0
• Molecular Formula: C6H13Br
• Molecular Weight: 165.073
• European Community (EC) Number: 210-968-8
• NSC Number: 159166
• DSSTox Substance ID: DTXSID8060826
• Nikkaji Number: J94.878K
• Wikidata: Q72447570
• Mol file: 626-88-0.mol

Synonyms:1-Bromo-4-methylpentane;4-Methylpentyl bromide;Isohexyl bromide;Isopentylmethyl bromide;NSC 159166;

Chemical Property of 1-Bromo-4-methylpentane

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 5.59mmHg at 25°C
• Melting Point: -44.22°C (estimate)
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 147.5 °C at 760 mmHg
• Flash Point: 40.1 °C
• PSA: 0.00000
• Density: 1.169 g/cm³
• LogP: 2.81750
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 164.02006
• Heavy Atom Count: 7
• Complexity: 33.2

Purity/Quality:

99% ^*data from raw suppliers

1-Bromo-4-methylpentane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: Xn,N
• Statements: 10-51/53-36-22
• Safety Statements: 16-36-61-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CCCBr
• Uses: 1-Bromo-4-methylpentane is an alkylating agent. It can be used in organic synthesis diethyl 2-(4′-methylpentyl)malonate; 1,3-bis(4-(isopentyloxy)phenyl)urea, 1,3-bis(4-(isopentyloxy)phenyl)thiourea.

Technology Process of 1-Bromo-4-methylpentane

There total 7 articles about 1-Bromo-4-methylpentane 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: 90.0%

4-Methyl-1-pentanol (626-89-1) → 1-bromo-5-methylpentane (626-88-0)

Guidance literature:

With phosphorus tribromide; In diethyl ether; 1) overnight, 2) reflux, 2 h;

Reference yield:

4-Methyl-1-pentene (691-37-2,25068-26-2) → 1-bromo-5-methylpentane (626-88-0)

Guidance literature:

With hydrogen bromide; Irradiation;

DOI:10.1021/ja00991a017

Reference yield:

4-Methylpentanoic acid (646-07-1) → 1-bromo-5-methylpentane (626-88-0)

Guidance literature:

Multistep reaction; (i) LiAlH₄, ether, (ii) aq. H₂SO₄, (iii) aq. HBr;

DOI:10.1021/ja01056a036

upstream raw materials:

4-Methyl-1-pentanol

4-Methyl-1-pentene

4-Methylpentanoic acid

i-pentyl bromide

Downstream raw materials:

2-(4-methylpentyl)cyclohexanone

6-methyl-2-heptanol

1-isohexyl-2-oxo-cyclohexanecarboxylic acid ethyl ester

4-methylhexan-1-ol