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Substance Name: Iso-Octane
RN: 540-84-1
UNII: QAB8F5669O
InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N

Note

  • Nephrotoxic.

Molecular Formula

  • C8-H18

Molecular Weight

  • 114.23
 

Classification Codes

Classification Code

  • Mutation Data

Superlist Classification Code

  • Reportable Quantity (RQ) = 1000 lb
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Names and Synonyms

Name of Substance

  • 2,2,4-Trimethylpentane
  • Iso-Octane

Synonyms

  • 2,2,4-Trimethylpentane
  • 2,4,4-Trimethylpentane
  • 4-01-00-00439 (Beilstein Handbook Reference)
  • AI3-23976
  • BRN 1696876
  • EC 208-759-1
  • EINECS 208-759-1
  • HSDB 5682
  • Isobutyltrimethylmethane
  • Isooctane
  • NSC 39117
  • Pentane, 2,2,4-trimethyl-
  • UNII-QAB8F5669O

Systematic Names

  • 2,2,4-Trimethylpentane
  • Pentane, 2,2,4-trimethyl-

Superlist Names

  • 2,2,4-Trimethylpentane
  • Isooctane
  • Pentane, 2,2,4-trimethyl-

Registry Numbers

CAS Registry Number

  • 540-84-1

FDA UNII

  • QAB8F5669O

Other Registry Number

  • 31921-36-5

System Generated Number

  • 0000540841

Structure Descriptors

InChI

1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

InChIKey

NHTMVDHEPJAVLT-UHFFFAOYSA-N

Smiles

C(CC(C)C)(C)(C)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.07E+02 deg C   EXP
Boiling Point 99.2 deg C   EXP
log P (octanol-water) 4.090 (none)   EST
Water Solubility 2.44 mg/L 25 EXP
Vapor Pressure 49.3 mm Hg 25 EXP
Henry's Law Constant 3.040 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.68E-12 cm3/molecule-sec 25 EXP

Physical property data is provided to ChemIDplus by SRC, Inc.