| Identification | More | [Name]
2,2,4-Trimethylpentane | [CAS]
540-84-1 | [Synonyms]
2,2,4-TRIMETHYLPENTANE
2,2,4-TRIMETHYLPENTANE-195
2,2,4-TRIMETHYLPENTANE-210
DENSITY STANDARD 692 KG/M3
ISOOCTANE
OCTANE, ISO-
(CH3)2CHCH2C(CH3)3
2,2,4-tmp
2,2,4-Trimethylpentan
2,2,4-trimethyl-pentan
2,2,4-trimethylpentane(tmp)
2,4,4-trimethylpentane
Isobutyltrimethylethane
Isobutyltrimethylmethane
Pentane,2,2,4-trimethyl-
isooctane B&J brand 2.5 L
ISO-OCTANE R. G., REAG. ACS, REAG. PH. E UR.
2,2,4-TRIMETHYLPENTANE, 99+%, A.C.S. SPE CTROPHOTOMETRIC GRADE
2,2,4-TRIMETHYLPENTANE, THM GRADE
ISOOCTANE FOR RESIDUE ANALYSIS | [EINECS(EC#)]
208-759-1 | [Molecular Formula]
C8H18 | [MDL Number]
MFCD00008943 | [Molecular Weight]
114.23 | [MOL File]
540-84-1.mol |
| Chemical Properties | Back Directory | [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 ]
-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.)
| [Fp ]
18 °F
| [storage temp. ]
Flammables area | [solubility ]
water: insoluble | [form ]
Liquid | [pka]
>14 (Schwarzenbach et al., 1993) | [color ]
APHA: ≤10 | [Specific Gravity]
0.692 (20/4℃) | [Relative polarity]
-0.4 | [Stability:]
Stable. Highly flammable. Incompatible with oxidizing agents, reducing agents. | [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) | [Dielectric constant]
2.1（Ambient） | [Exposure limits]
ACGIH TLV: TWA for all isomers 300 ppm (adopted). | [LogP]
4.373 (est) | [CAS DataBase Reference]
540-84-1(CAS DataBase Reference) | [NIST Chemistry Reference]
Pentane, 2,2,4-trimethyl-(540-84-1) | [EPA Substance Registry System]
540-84-1(EPA Substance) |
| Safety Data | Back 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 ]
SA3320000
| [Autoignition Temperature]
745 °F | [TSCA ]
Yes | [HazardClass ]
3 | [PackingGroup ]
II | [HS Code ]
29011000 | [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. | [Hazardous Substances Data]
540-84-1(Hazardous Substances Data) | [Toxicity]
LD50 orally in Rabbit: > 2500 mg/kg |
| Hazard Information | Back Directory | [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. | [Reactivity Profile]
Saturated aliphatic hydrocarbons, such as ISOOCTANE(540-84-1), 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. | [Air & Water Reactions]
Highly flammable. Insoluble in water. | [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. | [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. | [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. | [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]
colourless liquid | [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). | [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. | [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]
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. | [Uses]
Suitable for HPLC, spectrophotometry, environmental testing | [Definition]
ChEBI: An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. | [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. | [Hazard]
Intermediate, azeotropic distillation entrainer. | [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. | [Flammability and Explosibility]
Flammable | [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. | [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.] |
| Spectrum Detail | Back Directory | [Spectrum Detail]
2,2,4-Trimethylpentane(540-84-1)MS
2,2,4-Trimethylpentane(540-84-1)1HNMR
2,2,4-Trimethylpentane(540-84-1)13CNMR
2,2,4-Trimethylpentane(540-84-1)IR1
2,2,4-Trimethylpentane(540-84-1)IR2
2,2,4-Trimethylpentane(540-84-1)Raman
|
| Well-known Reagent Company Product Information | Back Directory | [Acros Organics]
2,2,4-Trimethylpentane, for spectroscopy, 99%(540-84-1) | [Alfa Aesar]
2,2,4-Trimethylpentane, HPLC Grade, 99.7+%(540-84-1) | [Sigma Aldrich]
540-84-1(sigmaaldrich) | [TCI AMERICA]
2,2,4-Trimethylpentane,>99.0%(GC)(540-84-1) |
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