3-ETHYL-3-HEPTANOL

Base Information

• Chemical Name: 3-ETHYL-3-HEPTANOL
• CAS No.: 19780-41-7
• Molecular Formula: C9H20 O
• Molecular Weight: 144.257
• Hs Code.: 2905199090
• European Community (EC) Number: 243-301-4
• NSC Number: 96959
• UNII: RM4GV9TV9Y
• DSSTox Substance ID: DTXSID70173477
• Nikkaji Number: J225.277E
• Wikidata: Q83043543
• Mol file: 19780-41-7.mol

Synonyms:1,1-Diethylpentanol;3-Ethyl-3-heptanol; 3-Hydroxy-3-ethylheptane; NSC 96959

Chemical Property of 3-ETHYL-3-HEPTANOL

Chemical Property:

• Vapor Pressure: 0.217mmHg at 25°C
• Melting Point: 6.15°C (estimate)
• Refractive Index: 1.4340
• Boiling Point: 183.8°Cat760mmHg
• Flash Point: 71.1°C
• PSA: 20.23000
• Density: 0.825g/cm³
• LogP: 2.72770
• Water Solubility.: 548.5mg/L(temperature not stated)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 74.8

Purity/Quality:

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

3-ethylheptan-3-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC)(CC)O

Technology Process of 3-ETHYL-3-HEPTANOL

There total 33 articles about 3-ETHYL-3-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: 90.0%

phosphoric acid tributyl ester (126-73-8) + pentan-3-one (96-22-0) → 3-ethylheptan-3-ol (19780-41-7)

Guidance literature:

With lithium; In tetrahydrofuran; at -30 ℃; for 0.25h;

DOI:10.1016/S0040-4020(01)85573-3

Reference yield: 90.0%

n-butyllithium (109-72-8,29786-93-4) + carbon monoxide (201230-82-2) + pentan-3-one (96-22-0) → 3-ethylheptan-3-ol (19780-41-7) + 3-hydroxy-3-ethyl-4-octanone (85083-65-4)

Guidance literature:

With ammonium chloride; In tetrahydrofuran; diethyl ether; hexane; pentane; 1.) -110 +/- 5 deg C, 2.) 2h, -110 deg C, 3.) 1h, 4.) 1h, RT;

DOI:10.1021/jo00155a057

Reference yield: 68.8%

2,5-dibromopyridine (624-28-2) + pentan-3-one (96-22-0) → 2-bromo-pyridine (109-04-6) + 2-(3-hydroxy-pentane-3-yl)-5-bromo-pyridine (874915-22-7) + 2-bromo-5-(3-hydroxy-pentane-3-yl)pyridine (874915-24-9) + 3-ethylheptan-3-ol (19780-41-7)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at 5 ℃; for 0.0833333h;

upstream raw materials:

3-ethyl-hept-6-en-4-yn-3-ol

dichloromethane

2-ethyl-1-hexene

ethyl n-valerate

Downstream raw materials:

3-chloro-3-ethylheptane

3-ethyl-3-heptene

N-(1,1-diethyl-pentyl)-N'-phenyl-urea