Octane

Base Information

• Chemical Name: Octane
• CAS No.: 111-65-9
• Deprecated CAS: 31372-91-5
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• Hs Code.: 2901100000
• European Community (EC) Number: 203-892-1,608-610-4
• ICSC Number: 0933
• NSC Number: 9822
• UN Number: 1262
• UNII: X1RV0B2FJV
• DSSTox Substance ID: DTXSID0026882
• Nikkaji Number: J10.709C
• Wikipedia: Octane
• Wikidata: Q150681
• Metabolomics Workbench ID: 4707
• ChEMBL ID: CHEMBL134886
• Mol file: 111-65-9.mol

Synonyms:n-octane;octane

Chemical Property of Octane

Chemical Property:

• Appearance/Colour: clear, colorless Liquid
• Melting Point: -57 °C(lit.)
• Refractive Index: n20/D 1.398(lit.)
• Boiling Point: 126.4 °C at 760 mmHg
• Flash Point: 15.6 °C
• PSA: 0.00000
• Density: 0.708 g/cm³
• LogP: 3.36680
• Water Solubility.: 0.0007 g/L (20℃)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 114.140850574
• Heavy Atom Count: 8
• Complexity: 25
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F,Xn,N
• Hazard Codes: F:Flammable;;
• Statements: R11:; R38:; R50/53:; R65:; R67:
• Safety Statements: S16:; S29:; S33:; S60:; S61:; S62:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCCCCCC
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. Exposure to high concentrations of vapour could cause lowering of consciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis. The substance defats the skin, which may cause dryness or cracking.

Technology Process of Octane

There total 695 articles about Octane 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: 45.0%

oct-1-ene (111-66-0,25068-25-1) → octane (111-65-9) + cis-2-octene (7642-04-8) + trans-2-Octene (13389-42-9)

Guidance literature:

With hydrogen; Pd(II) complex containing tridentate hydrazonic ligands; In tetrahydrofuran; at 40 ℃; for 24h;

DOI:10.1016/S0022-328X(99)00109-6

Reference yield: 24.0%

2-iodooctane (36049-78-2,557-36-8) → octane (111-65-9) + cis-2-octene (7642-04-8) + trans-2-Octene (13389-42-9) + oct-1-ene (111-66-0,25068-25-1) + 7,8-Dimethyltetradecane (2801-86-7) + di-sec-octylmercury (82294-07-3)

Guidance literature:

With tetramethylammonium perchlorate; In N,N-dimethyl-formamide; Product distribution; Mechanism; Ambient temperature; electrochemical reduction at mercury; different supporting electrolyte; different proton donors; other halogen 2-substituted octane;

DOI:10.1021/jo00139a003

Reference yield: 19.0%

1-Iodooctane (629-27-6) → octane (111-65-9) + (E)-3-octene (14919-01-8) + trans-2-Octene (13389-42-9) + oct-1-ene (111-66-0,25068-25-1)

Guidance literature:

In pentane; for 4h; Title compound not separated from byproducts; Irradiation;

DOI:10.1021/jo00183a019

upstream raw materials:

1-bromo-butane

n-butyllithium

Isopropylbenzene

n-butyl magnesium bromide

Downstream raw materials:

2-furanoic acid

furan-2,5-dicarboxylic acid

2-(3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid

propene

Refernces

Condensations by Sodium. XXIII. The General Theory of the Wurtz Reaction. Part II. The Second Phase

10.1021/ja01262a003

The study investigates the Wurtz reaction, focusing on the formation and behavior of organosodium compounds. It explores the carbonation of isopropylsodium and the microscopic examination of coatings formed on sodium when reacting with various alkyl chlorides. The research also improves conditions for isolating the first phase of the Wurtz reaction, demonstrating that primary halides form a loose coating on sodium, while secondary halides create a more impenetrable one. The study concludes that the first phase likely involves the formation of an organosodium intermediate, and it discusses the difficulties in separating the first and second phases of the reaction. The chemicals involved include sodium, alkyl chlorides (such as n-propyl, n-butyl, n-amyl, and s-butyl chlorides), and various solvents like n-octane and petroleum ether. The roles of these chemicals are to form organosodium compounds and to study their interactions and stability under different conditions.