ChemicalBook CAS DataBase List 2,2,4-Trimethylpentane

2,2,4-Trimethylpentane Structure

2,2,4-Trimethylpentane

Product Name2,2,4-Trimethylpentane

CAS540-84-1

CBNumberCB9853773

MFC8H18

MW114.23

EINECS208-759-1

MDL NumberMFCD00008943

MOL File540-84-1.mol

MSDS FileSDS

Chemical Properties

Melting point	-107 °C
Boiling point	98-99 °C(lit.)
Density	0.692 g/mL at 25 °C(lit.)
vapor density	3.9 (vs air)
vapor pressure	41 mm Hg ( 21 °C)
refractive index	n20/D 1.391(lit.)
Flash point	18 °F
storage temp.	Store at +5°C to +30°C.
solubility	water: insoluble
form	Liquid
pka	>14 (Schwarzenbach et al., 1993)
Specific Gravity	0.692 (20/4℃)
color	APHA: ≤10
Relative polarity	-0.4
explosive limit	1%(V)
Odor Threshold	0.11ppm
Water Solubility	INSOLUBLE
FreezingPoint	-107.52℃
λmax	λ: 205 nm Amax: 1.00 λ: 225 nm Amax: 0.10 λ: 254 nm Amax: 0.01
Merck	14,5193
BRN	1696876
Henry's Law Constant	3.23 at 25 °C (Mackay and Shiu, 1981)
Exposure limits	ACGIH TLV: TWA for all isomers 300 ppm (adopted).
Stability	Stable. Highly flammable. Incompatible with oxidizing agents, reducing agents.
CAS DataBase Reference	540-84-1(CAS DataBase Reference)
NIST Chemistry Reference	Pentane, 2,2,4-trimethyl-(540-84-1)
EPA Substance Registry System	2,2,4-Trimethylpentane (540-84-1)

Safety

Symbol(GHS)

Signal word

Danger

Hazard statements

H225-H304-H315-H336-H410

Precautionary statements

P210-P273-P301+P310+P331-P302+P352

Hazard Codes

F,Xn,N

Risk Statements

11-38-50/53-65-67

Safety Statements

9-16-29-33-60-61-62

RIDADR

UN 1262 3/PG 2

WGK Germany

RTECS

SA3320000

Autoignition Temperature

745 °F

TSCA

Yes

HS Code

2901 10 00

HazardClass

PackingGroup

Hazardous Substances Data

540-84-1(Hazardous Substances Data)

Toxicity

LD50 orally in Rabbit: > 2500 mg/kg

NFPA 704:

	3
1		0

2,2,4-Trimethylpentane Price

Product number	Packaging	Price	Buy
Sigma-Aldrich TX1390	4L	$586	Buy
Sigma-Aldrich TX1395	20L	$897	Buy
Sigma-Aldrich TX1390	200L	$5530	Buy
Sigma-Aldrich TX1389	1L	$211	Buy
Sigma-Aldrich TX1389	4L	$335	Buy

2,2,4-Trimethylpentane Chemical Properties,Usage,Production

Description
Isooctane is a flammable liquid isomer of octane. It is best known for defining the octane number to rate the antiknock quality of gasoline, which is related to engine performance.
Since 1930, many chemical processes, such as alkylation and polymerization, have been developed to increase the production of branched compounds in refi nery operations. High octane numbers in gasoline are those associated with the alkenes (olefins) and aromatics, especially akyl benzene compounds. For example, 2-pentene has a RON of 154. Benzene itself has a RON of 98, but 1,3,5-trimethylbenzene has a RON of 170. The highest octane numbers in gasoline are associated with cyclic alkenes, but these account for only a minute fraction of gasoline.
Chemical Properties
2,2,4-Trimethylpentane (isooctane), C8H18, is a colorless liquid naturally found in crude petroleum and in small amounts in natural gas. It is released to the environment by the petroleum industries, by automotive exhausts and emissions, and from hazardous-waste sites, landfills, and emissions from wood combustion.
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).
Chemical Properties
colourless liquid
Physical properties
Colorless, flammable liquid with a gasoline-like odor. An odor threshold concentration of 670 ppbv was reported by Nagata and Takeuchi (1990).
Uses
In determining octane numbers of fuels; in spectrophotometric analysis; as solvent and thinner.
Uses
Suitable for HPLC, spectrophotometry, environmental testing
Uses
2,2,4-Trimethylpentane is used as a mobile phase in High Performance Liquid Chromatography and Liquid Chromatography coupled with Mass Spectrometry.
Uses
Isooctane is a petroleum product, producedby the refining of petroleum. It is used as thestandard in determining the octane numbersof fuels (its antiknock octane number is 100)and as a solvent in chemical analysis.
Production Methods
Isooctane is produced from the fractional distillation of petroleum fractions and naphthas. It is also produced from the alkylation of 2-methylpropene with isobutane.
Definition
ChEBI: An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4.
General Description
A clear colorless liquid with a petroleum-like odor. Flash point 10°F. Less dense than water and insoluble in water. Vapors are heavier than air.
Air & Water Reactions
Highly flammable. Insoluble in water.
Reactivity Profile
Saturated aliphatic hydrocarbons, such as 2,2,4-Trimethylpentane, may be incompatible with strong oxidizing agents like nitric acid. Charring of the hydrocarbon may occur followed by ignition of unreacted hydrocarbon and other nearby combustibles. In other settings, aliphatic saturated hydrocarbons are mostly unreactive. They are not affected by aqueous solutions of acids, alkalis, most oxidizing agents, and most reducing agents.
Hazard
Intermediate, azeotropic distillation entrainer.
Health Hazard
Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
Health Hazard
The acute toxicity of isooctane is very lowand is similar to n-octane. Exposure tohigh concentrations may produce irritationof respiratory tract. Exposure to 30,000 ppmfor an hour may be lethal to mice. There isno report of any other adverse effects fromexposure to isooctane.
Fire Hazard
Highly flammable liquid; flash point (closed cup) －12.2°C (10°F); autoignition temperature 418°C (784°F) (NFPA 1997); fireextinguishing agent: dry chemical, foam, or CO2; use a water spray to keep fire-exposed containers cool. Isooctane forms explosive mixtures with air within the range 1–4.6% by volume of air.
Safety Profile
Mutation data reported. High concentrations can cause narcosis. A very dangerous fire hazard when exposed to heat, flame, oxidmers. Can react vigorously with reducing materials. Explosive in the form of vapor when exposed to heat or flame. To fight fire, use CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALKANES.
Potential Exposure
Octane is used as a solvent; as a fuel; as an intermediate in organic synthesis; and in azeotropicdistillations.
Carcinogenicity
Male and female rats were initiated with 170 ppm N-ethyl-N-hydroxyethylnitrosamine for 2 weeks and subsequently exposed to isooctane for 61 weeks. An increase in atypical cell foci (a preneoplastic lesion) was observed in male but not female rats promoted with the high dose.
Source
Schauer et al. (1999) reported 2,2,4-trimethylpentane in a diesel-powered medium-duty truck exhaust at an emission rate of 1,240 μg/km.
A constituent in gasoline. Harley et al. (2000) analyzed the headspace vapors of three grades of unleaded gasoline where ethanol was added to replace methyl tert-butyl ether. The gasoline vapor concentrations of 2,2,4-trimethylpentane in the headspace were 2.7 wt % for regular grade, 2.8 wt % for mid-grade, and 3.3 wt % for premium grade.
California Phase II reformulated gasoline contained 2,2,4-trimethylpentane at a concentration of 34.6 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 8.20 and 1,080 mg/km, respectively (Schauer et al., 2002).
Environmental Fate
Surface Water. Mackay and Wolkoff (1973) estimated an evaporation half-life of 4.1 sec from a surface water body that is 25 °C and 1 m deep.
Photolytic. The following rate constants were reported for the reaction of 2,2,4-trimethylpentane and OH radicals in the atmosphere: 2.3 x 10^-12 cm³/molecule?sec at 300 K (Hendry and Kenley, 1979); 2.83 x 10^-12 cm³/molecule?sec at 298 K (Greiner, 1970); 3.73 x 10^-12 cm³/molecule?sec at 298–305 K (Darnall et al., 1978); 3.7 x 10^-12 cm³/molecule?sec (Atkinson et al., 1979); 3.90 x 10^-12 cm³/molecule?sec at 298 K (Atkinson, 1985). Based on a photooxidation rate constant of 3.68 x 10^-12 cm³/molecule?sec for the reaction of 2,2,4-trimethylpentane and OH radicals in summer sunlight, the lifetime is 16 h (Altshuller, 1991).
Products identified from the reaction of 2,2,4-trimethylpentane with OH radicals in the presence of nitric oxide included acetone, 2-methypropanal, 4-hydroxy-4-methyl-2-pentanone, and hydroxy nitrates (Tuazon et al., 2002).
Chemical/Physical. Complete combustion in air produces carbon dioxide and water vapor. 2,2,4-Trimethylpentane will not hydrolyze in water.
Shipping
UN1262 Octanes, Hazard Class: 3; Labels: 3-Flammable liquid.
Purification Methods
Distil isooctane from sodium, pass it through a column of silica gel or activated alumina (to remove traces of olefins), and again distilled from sodium. Extract repeatedly with conc H2SO4, then agitate it with aqueous KMnO4, wash it with water, dry (CaSO4) and distil it. Purify it also by azeotropic distillation with EtOH, which is subsequently washed out with water, and the trimethylpentane is dried and fractionally distilled. [Forziati et al. J Res Nat Bur Stand 36 126 1946.] [Beilstein 1 IV 439.]
Incompatibilities
Reacts with strong oxidizers, causing fire and explosion hazard. Attacks some forms of plastics, rubber and coatings.
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.

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