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Paraffins, waxes and cycloalkanes

2,2,4-Trimethylpentane

Also known as Isooctane, Pentane, 2,2,4-trimethyl-, iso-Octane

CAS 85404-20-2Formula C8H18Molar mass 114.23 g/molEC 208-759-1
GHS signal word: Danger. Pictograms: Flammable, Harmful or irritant, Serious health hazard, Hazardous to the environment 76 suppliers listed
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2,2,4-Trimethylpentane chemical structure, C8H18, CAS 85404-20-2
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
Mobile liquid
Melting point
-107.5 °C
Boiling point
99.2 °C
Density
Relative density (water = 1): 0.69
Flash point
4.5 °C
HS code
290110
Category
Paraffins, waxes and cycloalkanes
UN number
UN 1262
Illustrative photo, 25 litre white jerry cans of liquid in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is 2,2,4-Trimethylpentane?

Plain description, key identifiers and synonyms

Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a non-polar solvent, a nephrotoxic agent and a fuel additive. It is a volatile organic compound and an alkane.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2,2,4-trimethylpentane
CAS number
85404-20-2Other or deprecated CAS: 26635-64-3, 540-84-1
EC numbers
208-759-1, 247-861-0, 695-043-0, 921-678-2
Molecular formula
C8H18
UNII
QAB8F5669O
MDL number
MFCD00008943
INCI name
ISOOCTANE
InChIKey
NHTMVDHEPJAVLT-UHFFFAOYSA-N
InChI
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
SMILES (canonical and isomeric)
CC(C)CC(C)(C)C

Synonyms

  • Isooctane
  • Pentane, 2,2,4-trimethyl-
  • iso-Octane
  • Isobutyltrimethylethane
  • 4-01-00-00439 (Beilstein Handbook Reference)
  • UN 1262
  • 2,2,4trimethylpentane
  • 2,4,4Trimethylpentane
  • Pentane, 2,2,4trimethyl
  • 2,2,4-trimethylpentane (tmp)
  • Trimethylpentane
  • Isobutyltrimethylmethane
  • 2,4,4-Trimethylpentane
  • i-octane
  • (CH3)2CHCH2C(CH3)3
  • Isooctane Blank
  • 2,2,4-trimethyl-pentane
  • Pentane,2,4-trimethyl-
  • 2,2,4-trimethyl pentane
  • Trimethyl-2,2,4 pentane
  • 2,2,4-Trimethylpentane, for HPLC
  • 2,2,4-Trimethylpentane, HPLC Grade
  • RM for Isooctane in Tetrachloroethylene
  • 2,2,4-Trimethylpentane, ACS, 99+%
  • 2,2,4-Trimethylpentane, LR, >=99%
Show all 34 synonyms
  • 2,2,4-Trimethylpentane, ASTM, 99.8%
  • 2,2,4-Trimethylpentane, AR, >=99.5%
  • 2,2,4-Trimethylpentane, JIS special grade
  • 2,2,4-Trimethylpentane, p.a., 99.5%
  • 2,2,4-Trimethylpentane, analytical standard
  • 2,2,4-Trimethylpentane, anhydrous, 99.8%
  • 2,2,4-Trimethylpentane, Environmental Grade
  • 2,2,4-Trimethylpentane, for HPLC, >=99%
  • 2,2,4-Trimethylpentane, Pesticide, 99.5%

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
Mobile liquidexp.
Odour
ODOR OF GASOLINEexp.
Melting point
-107.5 °Cexp.
Boiling point
99.2 °Cexp.
Density
Relative density (water = 1): 0.69exp.
Flash point
4.5 °Cexp.
Autoignition temperature
418 °Cexp.
Solubility
PRACTICALLY INSOL IN WATER, SOMEWHAT SOL IN ABS ALC, SOL IN BENZENE, TOLUENE, XYLENE, CHLOROFORM, ETHER, CARBON DISULFIDE, CARBON TETRACHLORIDE, DMF & OILS, EXCEPT CASTOR OIL.exp.
Vapour pressure
40.6 MM HG @ 21 °Cexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
114.23 g/molcalc.
Exact mass
114.1409 Dacalc.
LogP (octanol/water)
3.08calc.
Topological polar surface area
0 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
0calc.
Rotatable bonds
1calc.
Heavy atoms
8calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
1calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS02: Flammable
Flammable
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard
GHS09: Hazardous to the environment
Hazardous to the environment
300NFPA 704 rating

Hazard statements

  • H225Highly flammable liquid and vapour.
  • H304May be fatal if swallowed and enters airways.
  • H315Causes skin irritation.
  • H336May cause drowsiness or dizziness.
  • H400Very toxic to aquatic life.
  • H410Very toxic to aquatic life with long lasting effects.
Precautionary statements (26)
  • P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
  • P233Keep container tightly closed.
  • P240Ground and bond container and receiving equipment.
  • P241Use explosion-proof electrical, ventilating and lighting equipment.
  • P242Use non-sparking tools.
  • P243Take action to prevent static discharges.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P271Use only outdoors or in a well-ventilated area.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P303 + P361 + P353If on skin (or hair): Take off immediately all contaminated clothing. Rinse skin with water or shower.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P331Do not induce vomiting.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P391Collect spillage.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P403 + P235Store in a well-ventilated place. Keep cool.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.
UN number
UN 1262
Transport hazard class
3
Packing group
II

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

2,2,4-Trimethylpentane suppliers

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Where suppliers are based

76 suppliers in 19 countries

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2,2,4-Trimethylpentane price

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Uses and applications

What the substance is used for, by industry and function

In determining octane numbers of fuels, in spectrophotometric analysis, as solvent & thinner.

In organic synthesis.

2,2,4-Trimethylpentane is used in determining octane numbers of fuels, in spectrophotometric analysis, as a solvent and thinner, and in organic syntheses.

Industrial uses: Other, Monomers, Fuel, Fuel agents, Intermediate.

Consumer uses: Fuel, Monomers, Intermediate.

Use classes: Cosmetics.

Cosmetic ingredient, INCI name ISOOCTANE(solvent)

Roles

  • additive
  • aetiopathogenetic role
  • fuel additive
  • nephrotoxic agent
  • non-polar solvent
  • solvent

Functional uses

  • Solvent

Cosmetic functions

  • Solvent

How it is made

Produced by the refining of petroleum

Reaction of butylenes with isobutane with sulfuric acid or hydrofluoric acid catalyst.

Regulatory status

Inventories, regulations and trade controls that list this substance

Europe

  • EU harmonised classification (CLP Annex VI)
    Index no: 601-009-00-8[19]

Health and food

  • EU cosmetic ingredient inventory

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 2,2,4-Trimethylpentane is traded under.

HS 2901.10Indicative HS code

Saturated

World exports in 2024
$8.47B
+23.9% vs 2023, imports $7.66B
2019 to 2024
Top exporters
  1. United States79.8%
  2. Canada10.1%
  3. Germany1.4%
Top importers
  1. China34.6%
  2. United States12.2%
  3. Sweden5.0%
Reported customs values in USD, not prices.Full trade data

The HS code shown for 2,2,4-Trimethylpentane is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 2,2,4-Trimethylpentane, based on the data on this page

What is 2,2,4-Trimethylpentane?

Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a non-polar solvent, a nephrotoxic agent and a fuel additive. It is a volatile organic compound and an alkane.

What is the CAS number of 2,2,4-Trimethylpentane?

The CAS registry number of 2,2,4-Trimethylpentane is 85404-20-2. Other or deprecated CAS numbers: 26635-64-3, 540-84-1.

What is the molecular formula and weight of 2,2,4-Trimethylpentane?

The molecular formula of 2,2,4-Trimethylpentane is C8H18 and its molar mass is 114.23 g/mol.

What is 2,2,4-Trimethylpentane used for?

In determining octane numbers of fuels, in spectrophotometric analysis, as solvent & thinner. In organic synthesis. 2,2,4-Trimethylpentane is used in determining octane numbers of fuels, in spectrophotometric analysis, as a solvent and thinner, and in organic syntheses.

Is 2,2,4-Trimethylpentane hazardous?

2,2,4-Trimethylpentane carries the GHS signal word "Danger". Main hazards: highly flammable liquid and vapour, may be fatal if swallowed and enters airways, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 2,2,4-Trimethylpentane?

2,2,4-Trimethylpentane is usually classified under HS code 290110 (Saturated). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 2,2,4-Trimethylpentane?

CompoundList lists 76 suppliers of 2,2,4-Trimethylpentane in China, United States, India, United Kingdom and 15 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy 2,2,4-Trimethylpentane in India?

10 suppliers in India list 2,2,4-Trimethylpentane on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of 2,2,4-Trimethylpentane?

Suppliers quote 2,2,4-Trimethylpentane on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle 2,2,4-Trimethylpentane

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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