4-Ethyl-4-heptanol

Base Information

• Chemical Name: 4-Ethyl-4-heptanol
• CAS No.: 597-90-0
• Molecular Formula: C9H20 O
• Molecular Weight: 144.257
• NSC Number: 174073
• DSSTox Substance ID: DTXSID1060500
• Nikkaji Number: J96.510C
• Wikidata: Q81989102
• Mol file: 597-90-0.mol

Synonyms:4-Ethyl-4-heptanol;4-Heptanol, 4-ethyl-;597-90-0;NSC 174073;4-ethylheptan-4-ol;NSC174073;4-ethyl-heptan-4-ol;C(O)(CC)(CCC)CCC;SCHEMBL309174;DTXSID1060500;AKOS006273809;NSC-174073

Chemical Property of 4-Ethyl-4-heptanol

Chemical Property:

• Vapor Pressure: 0.217mmHg at 25°C
• Melting Point: 6.15°C (estimate)
• Refractive Index: 1.4320
• Boiling Point: 183.8°Cat760mmHg
• PKA: 15.38±0.29(Predicted)
• Flash Point: 71.1°C
• PSA: 20.23000
• Density: 0.825g/cm³
• LogP: 2.72770
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 72.8

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)(CCC)O

Technology Process of 4-Ethyl-4-heptanol

There total 11 articles about 4-Ethyl-4-heptanol 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: 69.0%

4-heptanone (123-19-3) + ethylmagnesium chloride (2386-64-3) → 4-ethyl-4-heptanol (597-90-0)

Guidance literature:

ethylmagnesium chloride; With cerium(III) chloride; In tetrahydrofuran; at 0 ℃; for 1h; Glovebox; Inert atmosphere;

4-heptanone; In tetrahydrofuran; at 0 ℃; for 0.5h; Glovebox; Inert atmosphere;

DOI:10.1021/ja5026479

Reference yield:

propanoic acid methyl ester (554-12-1) + n-propylmagnesium bromide (927-77-5) → propan-1-ol (71-23-8) + 4-ethyl-4-heptanol (597-90-0)

Guidance literature:

bis(cyclopentadienyl)titanium dichloride; In diethyl ether; for 1h; Yield given. Yields of byproduct given; Ambient temperature;

DOI:10.1016/S0040-4039(00)78990-8

Reference yield:

ethyl bromide (74-96-4) + 4-heptanone (123-19-3) → 4-ethyl-4-heptanol (597-90-0)

Guidance literature:

With lithium; In tetrahydrofuran;

upstream raw materials:

4-heptanone

ethylmagnesium bromide

4-ethenyl-1,6-heptadien-4-ol

3-propyl-hex-1-yn-3-ol

Downstream raw materials:

4-ethylheptane

4-ethyl-4-chloro-heptane

(E)-4-ethyl-hept-3-ene

3-propyl-hex-2-ene