2,2,4-trimethylpentane

• ChemBase ID: 106227
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CC(C)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)C
• InChI: InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
• InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethylpentane
• IUPAC Traditional name: isooctane
• Synonyms: 2,2,4-Trimethylpentane, ACS; 2,2,4-Trimethylpentane, HPLC Grade; Isooctane; 2,2,4-Trimethylpentane; 2,2,4-Trimethylpentane; 2,2,4-Trimethylpentane, Environmental Grade; 2,2,4-TRIMETHYLPENTANE, ABSOLV GRADE; 2,2,4-TRIMETHYLPENTANE, HPLC/SPECTRO GRADE; 2,2,4-TRIMETHYLPENTANE, ACS GRADE; 2,2,4-Trimethylpentane; Density Standard 692 kg/m3; 2,2,4-三甲基戊烷, ACS; 2,2,4-三甲基戊烷, HPLC级; 异辛烷; 2,2,4-三甲基戊烷; 2,2,4-三甲基戊烷, 环境级; 2,2,4-三甲基戊烷; 密度标准品 692kg/m3

Database IDs

• CAS Number: 540-84-1
• EC Number: 208-759-1
• MDL Number: MFCD00008943
• Beilstein Number: 1696876
• Merck Index: 145193
• PubChem SID: 24855659; 24859347; 24849327; 24861594; 24881275; 24861988; 24881281; 24861286; 24883752; 24862141; 162092920; 24881278
• PubChem CID: 10907
• CHEBI ID: 62805
• CHEMBL: 1797261
• Chemspider ID: 10445
• MeSH Name: 2,2,4-trimethylpentane
• Wikipedia Title: 2,2,4-Trimethylpentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5606546
• LogD (pH = 7.4): 3.5606546
• Log P: 3.5606546
• Molar Refractivity: 38.3795 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in benzene, toluene, xylene, chloroform, ether, CS2, CCl4, and DMF
• Apperance: APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -107 °C(lit.); -107.44 - -107.32°C (165.71 - 165.83 K); -107°C
• Boiling Point: 98-99 °C(lit.); 98-99°C; 99.05 - 99.45°C (372.2 - 372.6 K)
• Flash Point: 10.4 °F; -12 °C; -7°C(19°F)
• Auto Ignition Point: 396 °C; 745 °F
• Density: 0.692; 0.692 g/mL at 25 °C(lit.); 692 mg mL^-1
• Refractive Index: 1.391; 1.3910; n20/D 1.391; n20/D 1.391(lit.); n20/D 1.3915-1.3925
• Vapor Pressure: 41 mmHg ( 21 °C); 5.5 kPa (at 21 °C)
• Vapor Density: 3.9 (vs air)
• Partition Coefficient: 4.373
• Absorption Wavelength: 210 nm; λ: 205 nm Amax: 1.00; λ: 210 nm Amax: 0.5; λ: 210 nm Amax: 1.00; λ: 220 nm Amax: 0.14; λ: 220 nm Amax: 0.20; λ: 225 nm Amax: 0.10; λ: 230 nm Amax: 0.06; λ: 230 nm Amax: 0.10; λ: 240 nm Amax: 0.02; λ: 240 nm Amax: 0.04; λ: 250-400 nm Amax: 0.01; λ: 254 nm Amax: 0.01; λ: 255 nm Amax: 0.005
• Henry Constant: 3.0 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 242.49 J K^-1 mol^-1
• Std enthalpy of combustion: -5462.6–-5460.0 kJ mol^-1
• Std enthalpy of formation: -260.6–-258.0 kJ mol^-1
• Std molar entropy: 328.03 J K^-1 mol^-1
• Transmittance: 210 nm, ≥20%; 210 nm, ≥50%; 220 nm, ≥80%; 230 nm, ≥90%; 235 nm, ≥80%; 245 nm, ≥97%; 255 nm, ≥99%; 270 nm, ≥98%

Safety Information

• RTECS: SA3320000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1262; UN1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• Safety Statements: 9-16-29-33-60-61-62; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-009-00-8
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  4

  1

  0
• Explode Limits: 1.1–6.0%; 6 %
• GHS Hazard statements: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2

Product Information

• Purity: ≥98.0%; ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.7% (GC); 99%; 99.5+%; 99.7+%; 99.8%; 99+%
• Grade: ACS; ACS reagent; ACS spectrophotometric grade; analytical standard; anhydrous; CHROMASOLV®; CHROMASOLV® Plus; for HPLC; for luminescence; for UV-spectroscopy; H&D Fitzgerald Ltd. Quality; HPLC; HPLC grade; JIS special grade; PRA grade; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; SPECTRANAL™
• Suitability: in accordance for luminescence; passes test for IR spectroscopy; passes test for suitability for UV spectroscopy; suitable for absorption spectrum analysis
• Evaporation Residue: <0.0001%; <0.0003%; ≤0.001%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); <0.01% water; <0.020% water; <1.0 ppb Fluorescence (quinine) at 365 nm; ≤0.0003 meq/g Water-soluble titr. acid; ≤0.0005% free acid (as CH3COOH); ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.002% free acid (as CH3COOH); ≤0.005% S compounds; ≤0.005% S-compounds (as S); ≤0.005% sulfur compounds (as S); ≤0.005% water (Karl Fischer); ≤0.01% S; ≤0.01% water (Karl Fischer); ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤5 ng/L suitability for residue analysis
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• Quality: for pesticide residue analysis
• λ: 1 cm path, H2O reference; H2O reference
• Halogenated residue (GC/ECD): <10 ng/L (as heptachlor epoxide); <4 μg/L (as heptachlor epoxide)
• Determination of P/N: ≤5 ng/L
• Linear Formula: (CH3)2CHCH2C(CH3)3

DETAILS

Sigma Aldrich - 320676

Application
Suitable for pesticide residue analysis
Packaging
4×4 L in glass bottle
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 270350

Packaging
2 L in glass bottle

Sigma Aldrich - 34862

Packaging
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 59050

Other Notes
Sales restrictions may apply

Sigma Aldrich - 155012

Packaging
1, 4×2, 4×4 L in glass bottle

Sigma Aldrich - 34499

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 34918

Other Notes
Pertains only in Germany: unversteuert
Legal Information
SPECTRANAL is a trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32291

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 360066

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 258776

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum
500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 650439

Application
Suitable for HPLC, spectrophotometry, environmental testing
Packaging
1, 6×1, 4, 4×4 L in glass bottle
20 L in Nowpak™
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 360597

Packaging
1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle