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:

99.9% ^*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-(3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid

propene

methane

ethane

Refernces

• 1、 Bergbreiter, David E.,Parsons, Gregory L.. "POLYMER-BOUND TITANIUM OLEFIN ISOMERIZATION CATALYSTS". . p. 47 - 54. Retrieved 1981.
• 2、 Chatterjee, Maya,Matsushima, Keichiro,Ikushima, Yutaka,Sato, Masahiro,Yokoyama, Toshirou,Kawanami, Hajime,Suzuki, Toshishige. "Production of linear alkane via hydrogenative ring opening of a furfural-derived compound in supercritical carbon dioxide". . p. 779 - 782. Retrieved 2010.
• 3、 Kozachuk, Olesia,Luz, Ignacio,Llabres I Xamena, Francesc X.,Noei, Heshmat,Kauer, Max,Albada, H. Bauke,Bloch, Eric D.,Marler, Bernd,Wang, Yuemin,Muhler, Martin,Fischer, Roland A.. "Multifunctional, defect-engineered metal-organic frameworks with ruthenium centers: Sorption and catalytic properties". . p. 7058 - 7062. Retrieved 2014.
• 4、 Nakatsuka, Kazuki,Yoshii, Takeharu,Kuwahara, Yasutaka,Mori, Kohsuke,Yamashita, Hiromi. "Controlled Pyrolysis of Ni-MOF-74 as a Promising Precursor for the Creation of Highly Active Ni Nanocatalysts in Size-Selective Hydrogenation". . p. 898 - 905. Retrieved 2018.
• 5、 Karpeiskaya, O. A.,Belyi, A. A.,Vol'pin, M. E.. "THE HYPOPHOSPHITE ION AS A HYDROGEN SOURCE IN HOMOGENEOUS CATALYTIC HYDROGENATION". . p. 1554. Retrieved 1985.
• 6、 Bhagade, Sachin S.,Chaurasia, Shivkumar R.,Bhanage, Bhalchandra M.. "Reductive-hydroformylation of 1-octene to nonanol using fibrous Co3O4 catalyst". . p. 147 - 152. Retrieved 2018.
• 7、 Nicholas Kirwan,Roberts, Brian P.,Willis, Colin R.. "Deoxygenation of alcohols by the reactions of their xanthate esters with triethylsilane: An alternative to tributyltin hydride in the Barton-McCombie reaction". . p. 5093 - 5096. Retrieved 1990.
• 8、 Sun, Keyi,Schulz, Taylor C.,Thompson, Simon T.,Lamb, H. Henry. "Catalytic deoxygenation of octanoic acid over silica- and carbon-supported palladium: Support effects and reaction pathways". . p. 93 - 102. Retrieved 2016.
• 9、 Regali, Francesco,Liotta, Leonarda Francesca,Venezia, Anna Maria,Boutonnet, Magali,J?r?s, Sven. "Hydroconversion of n-hexadecane on Pt/silica-alumina catalysts: Effect of metal loading and support acidity on bifunctional and hydrogenolytic activity". . p. 328 - 339. Retrieved 2014.
• 10、 Yu, Xiao-Yan,Sun, Hongsui,Patrick, Brian O.,James, Brian R.. "N-heterocyclic carbene rhodium complexes and their reactions with H2 andwith co". . p. 1752 - 1758. Retrieved 2009.