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N-OCTANE Basic information
N-OCTANE Chemical Properties
  • Melting point:−57 °C(lit.)
  • Boiling point:125-127 °C(lit.)
  • Density 0.703 g/mL at 25 °C(lit.)
  • vapor density 3.9 (vs air)
  • vapor pressure 11 mm Hg ( 20 °C)
  • refractive index n20/D 1.398(lit.)
  • Flash point:60 °F
  • storage temp. Flammables area
  • solubility ethanol: soluble(lit.)
  • form Liquid
  • pka>14 (Schwarzenbach et al., 1993)
  • color Clear colorless
  • OdorLike gasoline.
  • Odor Threshold1.7ppm
  • explosive limit0.8-6.5%(V)
  • Water Solubility 0.0007 g/L (20 ºC)
  • Merck 14,6749
  • BRN 1696875
  • Henry's Law Constant4.45 at 25 °C (J?nsson et al., 1982)
  • Exposure limitsTLV-TWA 300 ppm (~1450 mg/m3) (ACGIH and NIOSH), 500 ppm (~2420 mg/m3) (OSHA); STEL 375 ppm (~1800 mg/m3).
  • Stability:Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with oxidizing agents.
  • CAS DataBase Reference111-65-9(CAS DataBase Reference)
  • NIST Chemistry ReferenceOctane(111-65-9)
  • EPA Substance Registry SystemOctane (111-65-9)
Safety Information
N-OCTANE Usage And Synthesis
  • Chemical Propertiescolourless liquid
  • Chemical PropertiesOctane is a colorless liquid with a gasoline-like odor. The odor threshold is 4 ppm and 48 ppm (New Jersey Fact Sheet).
  • Physical propertiesClear, colorless, flammable liquid with a gasoline-like odor. An odor threshold concentration of 1.7 ppmv was reported by Nagata and Takeuchi (1990).
  • Usesn-Octane occurs in petroleum crackingproducts, gasoline, petroleum ether, andpetroleum naphtha. It is used as a solventand in organic synthesis.
  • UsesAs a constituent in motor and aviation fuels; as an industrial solvent; in organic synthesis
  • Production MethodsOctane is produced from the fractional distillation and refining of petroleum.
  • DefinitionA liquid alkane obtained from the light fraction of crude oil. Octane and its isomers are the principal constituents of gasoline, which is obtained as the refined light fraction from crude oil.
  • DefinitionChEBI: A straight chain alkane composed of 8 carbon atoms.
  • Synthesis Reference(s)The Journal of Organic Chemistry, 55, p. 6194, 1990 DOI: 10.1021/jo00312a029
    Tetrahedron, 48, p. 8881, 1992 DOI: 10.1016/S0040-4020(01)81987-6
    Tetrahedron Letters, 31, p. 5093, 1990 DOI: 10.1016/S0040-4039(00)97814-6
  • General DescriptionColorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Produces irritating vapor.
  • Air & Water ReactionsHighly flammable. Insoluble in water.
  • Reactivity ProfileMay be incompatible with strong oxidizing agents like nitric acid. Charring may occur followed by ignition of unreacted material and other nearby combustibles. In other settings, mostly unreactive. Not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents. When heated sufficiently or when ignited in the presence of air, oxygen or strong oxidizing agents, burns exothermically to produce mostly carbon dioxide and water.
  • Health HazardInhalation of concentrated vapor may cause irritation of respiratory tract, depression, and pulmonary edema. Liquid can cause irritation of eyes and (on prolonged contact) irritation and cracking of skin. Ingestion causes irritation of mouth and stomach. Aspiration causes severe lung irritation, rapidly developing pulmonary edema, and central nervous system excitement, followed by depression.
  • Health HazardThe toxic properties of n-octane are similarto those of other paraffinic hydrocarbons. Itis an irritant to mucous membranes, and athigh concentrations it shows narcotic actions.The narcotic concentrations in mice werereported to be 8000–10,000 ppm (Patty andYant 1929) and the fatal concentration was13,500 ppm (Flury and Zernick 1931). Deathoccurred from respiratory arrest. The acutetoxicity of n-octane is somewhat greater thanthat of n-heptane.
  • Fire HazardBehavior in Fire: Vapor is heavier than air and may travel a considerable distance to a source of ignition and flash back.
  • Chemical ReactivityReactivity with Water No reaction; Reactivity with Common Materials: No reaction; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.
  • Safety ProfilePoison by intravenous route. May act as a simple asphyxiant. See also ARGON for a description of simple asphyxiants. A narcotic in high concentration. Human dermal exposure to undiluted octane for five hours resulted in blister formation but no anesthesia; exposure for one hour caused diffuse burning sensation. A very dangerous fire hazard and severe explosion hazard when exposed to heat, flame, or oxidizers. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALKANES.
  • Potential ExposureOctane is used as a solvent; as a fuel; as an intermediate in organic synthesis; and in azeotropicdistillations.
  • CarcinogenicityThe promoting activity of octane in skin carcinogenesis, including its physical effect on micellar models of biological membranes, was tested. Octane proved to have significant promoting activity when tested as a 75% solution in cyclohexane.
  • SourceSchauer et al. (1999) reported octane in a diesel-powered medium-duty truck exhaust at an emission rate of 260 μg/km.
    Identified as one of 140 volatile constituents in used soybean oils collected from a processing plant that fried various beef, chicken, and veal products (Takeoka et al., 1996).
    Schauer et al. (2001) measured organic compound emission rates for volatile organic compounds, gas-phase semi-volatile organic compounds, and particle-phase organic compounds from the residential (fireplace) combustion of pine, oak, and eucalyptus. The gas-phase emission rate of octane was 1.7 mg/kg of pine burned. Emission rates of octane were not measured during the combustion of oak and eucalyptus.
    California Phase II reformulated gasoline contained octane at a concentration of 6.38 g/kg. Gasphase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 1.07 and 131 mg/km, respectively (Schauer et al., 2002).
  • Environmental FateBiological. n-Octane may biodegrade in two ways. This first is the formation of octyl hydroperoxide, which decomposes to 1-octanol followed by oxidation to octanoic acid. The other pathway involves dehydrogenation to 1-octene, which may react with water giving 1-octanol (Dugan, 1972). 1-Octanol was reported as the biodegradation product of octane by a Pseudomonas sp. (Riser-Roberts, 1992). Microorganisms can oxidize alkanes under aerobic conditions (Singer and Finnerty, 1984). The most common degradative pathway involves the oxidation of the terminal methyl group forming the corresponding alcohol (1-octanol). The alcohol may undergo a series of dehydrogenation steps forming an aldehyde (octanal) then a fatty acid (octanoic acid). The fatty acid may then be metabolized by β-oxidation to form the mineralization products, carbon dioxide and water (Singer and Finnerty, 1984).
    Photolytic. The following rate constants were reported for the reaction of octane and OH radicals in the atmosphere: 5.1 x 10-12 cm3/molecule?sec at 300 K (Hendry and Kenley, 1979); 1.34 x 10-12 cm3/molecule?sec (Greiner, 1970); 8.40 x 10-12 cm3/molecule?sec (Atkinson et al., 1979), 8.42 x 10-12 cm3/molecule?sec at 295 K (Darnall et al., 1978). Photooxidation reaction rate constants of 8.71 x 10-12 and 1.81 x 10-18 cm3/molecule?sec were reported for the reaction of octane with OH and NO3, respectively (Sablji? and Güsten, 1990).
    Surface Water. Mackay and Wolkoff (1973) estimated an evaporation half-life of 3.8 sec from a surface water body that is 25 °C and 1 m deep.
    Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor. Octane will not hydrolyze because it does not contain a hydrolyzable functional group.
  • ShippingUN1262 Octanes, Hazard Class: 3; Labels: 3-Flammable liquid.
  • Purification MethodsExtract the octane repeatedly with conc H2SO4 or chlorosulfonic acid, then wash it with water, dry and distil it. Alternatively, purify it by azeotropic distillation with EtOH, followed by washing with water to remove the EtOH, drying and distilling it. For further details, see n-heptane. It is also purified by zone melting. [Beilstein 1 H 159, 1 I 60, 1 II 122, 1 III 457, 1 IV 412.]
  • IncompatibilitiesReacts with strong oxidizers, causing fire and explosion hazard. Attacks some forms of plastics, rubber and coatings.
  • Waste DisposalDissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an after burner and scrubber. All federal, state, and local environmental regulations must be observed.
N-OCTANE Preparation Products And Raw materials
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