Hexadecane

Base Information

• Chemical Name: Hexadecane
• CAS No.: 544-76-3
• Molecular Formula: C16H34
• Molecular Weight: 226.446
• Hs Code.: 2901100000
• European Community (EC) Number: 208-878-9
• NSC Number: 7334
• UNII: F8Z00SHP6Q
• DSSTox Substance ID: DTXSID0027195
• Nikkaji Number: J2.648D
• Wikipedia: Hexadecane
• Wikidata: Q150843
• Metabolomics Workbench ID: 5272
• ChEMBL ID: CHEMBL134994
• Mol file: 544-76-3.mol

Synonyms:hexadecane;n-hexadecane

Chemical Property of Hexadecane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.00452mmHg at 25°C
• Melting Point: 18 C
• Refractive Index: n20/D 1.434(lit.)
• Boiling Point: 286.6°Cat760mmHg
• Flash Point: 135°C
• PSA: 0.00000
• Density: 0.773g/cm³
• LogP: 6.48760
• XLogP3: 8.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 13
• Exact Mass: 226.266051085
• Heavy Atom Count: 16
• Complexity: 92.6

Purity/Quality:

94% 95% 98%99% ^*data from raw suppliers

Hexadecane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatics, Saturated (>C11)
• Canonical SMILES: CCCCCCCCCCCCCCCC

Technology Process of Hexadecane

There total 222 articles about Hexadecane 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:

dicyclohexyl-n-octylborane (38103-67-2) → Hexadecane (544-76-3) + cyclohexylcyclohexane (92-51-3) + 1-cyclohexyloctane (1795-15-9)

Guidance literature:

In tetrahydrofuran; at 0 ℃; Pt-anode, 20 mA/^cm-2, 30 mF, 5-8 V; H₂O₂;

Reference yield:

Cyclohexyloctyl(1,1,2-trimethylpropyl)boran (62594-03-0) → Hexadecane (544-76-3) + cyclohexylcyclohexane (92-51-3) + 1-cyclohexyloctane (1795-15-9)

Guidance literature:

With potassium hydroxide; silver nitrate; In tetrahydrofuran; methanol; water; 2 M KOH, MeOH, THF, Pt-anode, 20 mA/cm^-2, 60 mF, 0 deg C;

Reference yield:

2-phenethyl iodide (17376-04-4) + n-octylmagnesium chloride (38841-98-4) → styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + oct-1-ene (111-66-0,25068-25-1) + Hexadecane (544-76-3) + 1,4-diphenylbutane (1083-56-3) + decylbenzene (104-72-3)

Guidance literature:

With NiCl(2,4-lutidine)(Me₂NC₆H₄NPh); In tetrahydrofuran; N,N-dimethyl acetamide; at -20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1021/ja200270k

upstream raw materials:

ethyl bromide

octyl sodium

heptanal

nonylmagnesium bromide

Downstream raw materials:

1-hydroxy-propane-1,2,3-tricarboxylic acid

citric acid

α-ketoglutaric acid

(2R)-hydroxyglutaric acid

Refernces

• 1、 Xue, Yinan,Guan, Qingxin,Li, Wei. "Synthesis of bulk and supported nickel phosphide using microwave radiation for hydrodeoxygenation of methyl palmitate". . p. 53623 - 53628. Retrieved 2015.
• 2、 Hall et al.. "". . p. 4364. Retrieved 1978.
• 3、 Choojun, Kittisak,Huang, Ai-Lin,Lin, Yu-Chuan,Poo-arporn, Yingyot,Prasanseang, Warot,Sooknoi, Tawan. "Linear long-chain α-olefins from hydrodeoxygenation of methyl palmitate over copper phyllosilicate catalysts". . . Retrieved 2022/03/01.
• 4、 Fayzullin, Robert R.,Gallagher, James M.,Khaskin, Eugene,Khusnutdinova, Julia R.,Lapointe, Sébastien,Osborne, James,Pandey, Dilip K.. "Cobalt Complexes of Bulky PNP Ligand: H2Activation and Catalytic Two-Electron Reactivity in Hydrogenation of Alkenes and Alkynes". supporting information. p. 3617 - 3626. Retrieved 2021/11/16.