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111-65-9

111-65-9 Structure

111-65-9 Structure
IdentificationMore
[Name]

N-OCTANE
[CAS]

111-65-9
[Synonyms]

1-Octane
ALKANE C8
N-OCTANE
Oatane
OCTANE
OCTANE FRACTION
OCTANE,N-
Octyl hydride
n-C8H18
n-Octan
octanes
Oktan
oktan(polish)
Oktanen
Ottani
Normal octane
N-OCTANE OEKANAL
#nn-Octane
OCTANE, ANHYDROUS, 99+%
N-OCTANE, 1000MG, NEAT
[EINECS(EC#)]

203-892-1
[Molecular Formula]

C8H18
[MDL Number]

MFCD00009556
[Molecular Weight]

114.23
[MOL File]

111-65-9.mol
Chemical PropertiesBack Directory
[Appearance]

colourless liquid
[Appearance]

Octane is a colorless liquid with a gasoline-like odor. The odor threshold is 4 ppm and 48 ppm (New Jersey Fact Sheet).
[Melting point ]

−57 °C(lit.)
[mp ]

−57 °C(lit.)
[Boiling point ]

125-127 °C(lit.)
[bp ]

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.)
[Fp ]

60 °F
[storage temp. ]

Flammables area
[solubility ]

ethanol: soluble(lit.)
[form ]

Liquid
[pka]

>14 (Schwarzenbach et al., 1993)
[color ]

Clear colorless
[Stability:]

Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with oxidizing agents.
[Odor]

Like gasoline.
[explosive limit]

0.8-6.5%(V)
[Odor Threshold]

1.7ppm
[Water Solubility ]

0.0007 g/L (20 ºC)
[Merck ]

14,6749
[BRN ]

1696875
[Henry's Law Constant]

4.45 at 25 °C (J?nsson et al., 1982)
[Exposure limits]

TLV-TWA 300 ppm (~1450 mg/m3) (ACGIH and NIOSH), 500 ppm (~2420 mg/m3) (OSHA); STEL 375 ppm (~1800 mg/m3).
[InChIKey]

TVMXDCGIABBOFY-UHFFFAOYSA-N
[CAS DataBase Reference]

111-65-9(CAS DataBase Reference)
[NIST Chemistry Reference]

Octane(111-65-9)
[EPA Substance Registry System]

111-65-9(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

F,Xn,N
[Risk Statements ]

R11:Highly Flammable.
R38:Irritating to the skin.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R65:Harmful: May cause lung damage if swallowed.
R67:Vapors may cause drowsiness and dizziness.
[Safety Statements ]

S9:Keep container in a well-ventilated place .
S16:Keep away from sources of ignition-No smoking .
S29:Do not empty into drains .
S33:Take precautionary measures against static discharges .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label .
[RIDADR ]

UN 1262 3/PG 2
[WGK Germany ]

1
[RTECS ]

RG8400000
[Autoignition Temperature]

428 °F
[TSCA ]

Yes
[HazardClass ]

3
[PackingGroup ]

II
[HS Code ]

29011000
[Safety Profile]

Poison 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.
[Hazardous Substances Data]

111-65-9(Hazardous Substances Data)
[Toxicity]

LDLo intravenous in mouse: 428mg/kg
Raw materials And Preparation ProductsBack Directory
【Raw materials】

Sodium-->1-Bromobutane-->2-Methyl-2-nonene-->Lithium, [chloro(dimethylphenylsilyl)methyl]--->CIS-2-OCTENE-->2-METHYLNONANE-->N-TRITRIACONTANE-->N-TETRATRIACONTANE-->1,7-OCTADIYNE-->2-Octanone
【Preparation Products】

Di-tert-butyl dicarbonate-->METSULFURON METHYL-->Ketorolac-->Moxifloxacin-->N,N-bis[2-(octylamino)ethyl]-glycine hydrochloride-->TEGO103G-->1-Iodobutane-->2,2,3-TRIMETHYLPENTANE
Hazard InformationBack Directory
[General Description]

Colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Produces irritating vapor.
[Reactivity Profile]

May 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.
[Air & Water Reactions]

Highly flammable. Insoluble in water.
[Health Hazard]

Inhalation 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.
[Potential Exposure]

Octane is used as a solvent; as a fuel; as an intermediate in organic synthesis; and in azeotropicdistillations.
[First aid]

If this chemical gets into the eyes, remove any contact lenses at once and irrigate immediately for at least 15 minutes, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts the skin, remove contaminated clothing and wash immediately with soap and water. Seek medical attention immediately. If this chemical has been inhaled, remove from exposure, begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR if heart action has stopped. Transfer promptly to a medical facility.
[Fire Hazard]

Behavior in Fire: Vapor is heavier than air and may travel a considerable distance to a source of ignition and flash back.
[Shipping]

UN1262 Octanes, Hazard Class: 3; Labels: 3-Flammable liquid.
[Incompatibilities]

Reacts with strong oxidizers, causing fire and explosion hazard. Attacks some forms of plastics, rubber and coatings.
[Chemical Properties]

colourless liquid
[Waste Disposal]

Dissolve 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.
[Chemical Properties]

Octane is a colorless liquid with a gasoline-like odor. The odor threshold is 4 ppm and 48 ppm (New Jersey Fact Sheet).
[Physical properties]

Clear, colorless, flammable liquid with a gasoline-like odor. An odor threshold concentration of 1.7 ppmv was reported by Nagata and Takeuchi (1990).
[Uses]

As a constituent in motor and aviation fuels; as an industrial solvent; in organic synthesis
[Uses]

n-Octane is used as a solvent and raw material for organic synthesis reactions and is a very important chemical in the petroleum industry. It is also widely used in the rubber and paper processing industries. Isooctane, along with other nalkanes and isoparaffins, is used in the blending of fuels to achieve desired antiknock properties.
[Uses]

n-Octane occurs in petroleum crackingproducts, gasoline, petroleum ether, andpetroleum naphtha. It is used as a solventand in organic synthesis.
[Production Methods]

Octane is produced from the fractional distillation and refining of petroleum.
[Definition]

ChEBI: A straight chain alkane composed of 8 carbon atoms.
[Definition]

A 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.
[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
[Chemical Reactivity]

Reactivity 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.
[Carcinogenicity]

The 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.
[Source]

Schauer 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 Fate]

Biological. 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.
[Purification Methods]

Extract 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.]
[Toxicity evaluation]

The mechanism of toxicity is suspected to be similar to other solvents that rapidly induce anesthesia-like effects, i.e., a ‘nonspecific narcosis’ due to disruption (solvation) of the integrity of the cellular membranes of the central nervous system (CNS).
Octane is generally considered to be relatively nontoxic relative to the effect seen following exposure to other aliphatic hydrocarbons. This is probably due to the fact that it is less volatile than the shorter chain aliphatic hydrocarbons (e.g., pentane or heptane) and may not be as readily transferred across either the pulmonary alveoli or the blood–brain barrier. If it is aspirated into the lungs, however, n-octane will cause adverse effects similar to effects seen following aspiration of other petroleum distillates or compounds.
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

1-octane(111-65-9).msds
Spectrum DetailBack Directory
[Spectrum Detail]

N-OCTANE(111-65-9)MS
N-OCTANE(111-65-9)1HNMR
N-OCTANE(111-65-9)13CNMR
N-OCTANE(111-65-9)IR1
N-OCTANE(111-65-9)IR2
N-OCTANE(111-65-9)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

n-Octane, extra pure, 99+%(111-65-9)
[Alfa Aesar]

n-Octane, 98+%(111-65-9)
[Sigma Aldrich]

111-65-9(sigmaaldrich)
[TCI AMERICA]

n-Octane,>98.5%(GC)(111-65-9)
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