ChemicalBook > CAS DataBase List > 2,2,4-Trimethylpentane

2,2,4-Trimethylpentane

Product Name
2,2,4-Trimethylpentane
CAS No.
540-84-1
Chemical Name
2,2,4-Trimethylpentane
Synonyms
ISOOCTANE;2,4,4-trimethylpentane;I-OCTANE;2,2,4-Trimethylpentan;2,2,4-tmp;OCTANE, ISO-;Isooctane,Acs;iso-Octane AR;Isoctane, 99%;2.2.4-TriMethy
CBNumber
CB9853773
Molecular Formula
C8H18
Formula Weight
114.23
MOL File
540-84-1.mol
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2,2,4-Trimethylpentane Property

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
Odor Threshold
0.11ppm
explosive limit
1%(V)
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).
Dielectric constant
2.1（Ambient）
Stability:
Stable. Highly flammable. Incompatible with oxidizing agents, reducing agents.
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
2,2,4-Trimethylpentane (540-84-1)
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Safety

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 
1
RTECS 
SA3320000
Autoignition Temperature
745 °F
TSCA 
Yes
HS Code 
2901 10 00
HazardClass 
3
PackingGroup 
II
Hazardous Substances Data
540-84-1(Hazardous Substances Data)
Toxicity
LD50 orally in Rabbit: > 2500 mg/kg
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Danger
Hazard statements

H225Highly Flammable liquid and vapour

H304May be fatal if swallowed and enters airways

H315Causes skin irritation

H336May cause drowsiness or dizziness

H410Very toxic to aquatic life with long lasting effects

Precautionary statements

P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.

P273Avoid release to the environment.

P302+P352IF ON SKIN: wash with plenty of soap and water.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
TX1390
Product name
2,2,4-Trimethylpentane
Purity
Meets ACS Specifications, Meets Reagent Specifications for testing USP/NF monographs GR ACS
Packaging
4L
Price
$679
Updated
2024/03/01
Sigma-Aldrich
Product number
TX1395
Product name
2,2,4-Trimethylpentane
Purity
Practical
Packaging
20L
Price
$1040
Updated
2024/03/01
Sigma-Aldrich
Product number
TX1390
Product name
2,2,4-Trimethylpentane
Purity
Meets ACS Specifications, Meets Reagent Specifications for testing USP/NF monographs GR ACS
Packaging
200L
Price
$6410
Updated
2024/03/01
Sigma-Aldrich
Product number
TX1389
Product name
2,2,4-Trimethylpentane
Purity
OmniSolv?
Packaging
1L
Price
$237
Updated
2024/03/01
Sigma-Aldrich
Product number
TX1389
Product name
2,2,4-Trimethylpentane
Purity
OmniSolv?
Packaging
4L
Price
$412
Updated
2024/03/01
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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.

Physical properties

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

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: 2,2,4-Trimethylpentane is 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.

Flammability and Explosibility

Flammable

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.

2,2,4-Trimethylpentane Preparation Products And Raw materials

Raw materials

ISOBUTANE Isobutylene Hydrogen fluoride

Preparation Products

Alachlor INDOLINE-7-CARBOXYLIC ACID
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2,2,4-Trimethylpentane Suppliers

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View Lastest Price from 2,2,4-Trimethylpentane manufacturers

Hebei Weibang Biotechnology Co., Ltd
Product
2,2,4-Trimethylpentane 540-84-1
Price
US $1.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
10 mt
Release date
2024-11-19
Hebei Chuanghai Biotechnology Co,.LTD
Product
2,2,4-Trimethylpentane 540-84-1
Price
US $10.50/KG
Min. Order
1KG
Purity
99%
Supply Ability
10 ton
Release date
2024-08-21
Henan Fengda Chemical Co., Ltd
Product
2,2,4-Trimethylpentane 540-84-1
Price
US $100.00-1.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
g-kg-tons, free sample is available
Release date
2023-12-26

540-84-1, 2,2,4-TrimethylpentaneRelated Search:

Cyclopentane Sodium pentanesulfonate 2-Methylbutane Pentane Bromocyclopentane 2,2-DIMETHYLPROPANE HEXANES Methylcyclopentane Hexane Isonicotinic acid Isoniazid 2-Ethylhexanol 2-Ethylhexanoic acid DECACHLOROBIPHENYL Toluene 2,2',4,4',5,5'-HEXACHLOROBIPHENYL Isooctanoic acid Phosphoric acid, isooctyl ester

  • ISOOCTANE
  • DENSITY STANDARD 692 KG/M3
  • 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
  • 2,2,4-TRIMETHYLPENTANE, CHROMASOLV PLUS&
  • 2,2,4-trimethyl-pentan
  • 2,2,4-trimethylpentane(tmp)
  • 2,4,4-trimethylpentane
  • Isobutyltrimethylethane
  • Isobutyltrimethylmethane
  • Pentane,2,2,4-trimethyl-
  • OCTANE, ISO-
  • 2,2,4-TRIMETHYLPENTANE
  • 2,2,4-TRIMETHYLPENTANE-195
  • 2,2,4-TRIMETHYLPENTANE-210
  • 2,2,4-Trimethylpentane, Reagent
  • 2,2,4-Trimethylpentane, Spectrophotometric Grade, Reagent
  • 2,2,4-Trimethylpentane, 99%, for spectroscopy
  • 2,2,4-Trimethylpentane, 99.5%, for analysis
  • 2,2,4-Trimethylpentane, 99.5%, for HPLC
  • 2,2,4-Trimethylpentane, 99+%, pure
  • 2,2,4-Trimethylpentane, 99.5%, ecd tested for pesticide analysis, for residue analys
  • 2,2,4-TRIMETHYLPENTANE, 99.5%, WATER <30 PPM, EXTRA DRY
  • 2,2,4-Trimethylpentane, 99.5%, water <30 ppm, extra dry over molecular sieve
  • 2,2,4-Trimethylpentane, 99+%, for analysis ACS
  • 2,2,4-Trimethylpentane, for analysis
  • [for HPLC Solvent]
  • 2,2,4-TriMethylpentane&nbsp
  • 2,2,4-TriMethylpentane, 99+%, ACS reagent
  • 2,2,4-TriMethylpentane, for analysis, 99.5% 1LT
  • 2,2,4-TriMethylpentane, for analysis, 99.5% 2.5LT
  • 2,2,4-TriMethylpentane, for HPLC, 99.5% 1LT
  • 2,2,4-TriMethylpentane, for HPLC, 99.5% 2.5LT
  • 2,2,4-TriMethylpentane, pure, 99+% 1LT
  • 2,2,4-Trimethylpentane, ACS, 99+%
  • 2,2,4-Trimethylpentane, Environmental Grade, 99.5+%
  • 2,2,4-Trimethylpentane, HPLC Grade, 99.7+%
  • 2,2,4-Trimethylpentane [for HPLC Solvent]
  • I-OCTANE
  • Trimethylpentane, 2,2,4-
  • Trimethylpentane, 2,2,4- (ISO Octane)
  • TRIMETHYLPENTANE,ACS(BULK
  • 2,2,4-Trimethylpentane, Spectrophotometric Grade, 99.7+%
  • ISOOCTANE extrapure
  • ISOOCTANE extrapure AR
  • ISOOCTANE for HPLC
  • ISOOCTANE for UV spectroscopy
  • 2,2,4-TriMethylpentane, 99.5%, Extra Dry over Molecular Sieve, AcroSeal
  • 2,2,4-TriMethylpentane, 99+%, for spectroscopy ACS
  • 2,2,4-Trimethylpentane HPLC Plus, for HPLC, GC, and residue analysis, >=99.5%
  • 2,2,4-Trimethylpentane puriss. p.a., >=99.5% (GC)
  • 2,2,4-Trimethylpentane puriss. p.a., ACS reagent, >=99.5% (GC)
  • 2,2,4-Trimethylpentane ReagentPlus(R), >=99%
  • BUFFERED PEPTONE WATER 10X90ML
  • CYTOPLASMIC / NUCLE