2-methylbutane

• ChemBase ID: 106218
• Molecular Formular: C5H12
• Molecular Mass: 72.14878
• Monoisotopic Mass: 72.09390038
• SMILES: CCC(C)C
• Canonical SMILES: CCC(C)C
• InChI: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
• InChIKey: QWTDNUCVQCZILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutane
• IUPAC Traditional name: isopentane
• Synonyms: Isopentane; 2-Methylbutane; Isopentane; 2-METHYLBUTANE, CERTIFIED GRADE; 异戊烷; 2-甲基丁烷

Database IDs

• CAS Number: 78-78-4
• EC Number: 201-142-8
• MDL Number: MFCD00009338
• Beilstein Number: 1730723
• PubChem SID: 24849313; 162087306; 24881287; 24896824; 24856746; 24881299; 24881292; 24856371
• PubChem CID: 6556
• CHEBI ID: 30362
• Chemspider ID: 6308
• Gmelin ID: 49318
• MeSH Name: isopentane
• Unique Ingredient Identifier: ZH67814I0O
• Wikipedia Title: Isopentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5290196
• LogD (pH = 7.4): 2.5290196
• Log P: 2.5290196
• Molar Refractivity: 24.7548 cm^3
• Polarizability: 9.982537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -161.15 - -159.15°C (112 - 114 K)
• Boiling Point: 27.75 - 28.15°C (300.9 - 301.3 K); 30 °C(lit.)
• Flash Point: -51 °C; -59.8 °F
• Auto Ignition Point: 420 °C; 788 °F
• Density: 0.62 g/mL at 25 °C(lit.); 616 mg mL^-1
• Refractive Index: 1.354; n20/D 1.354; n20/D 1.354(lit.)
• Vapor Pressure: 11.17 psi ( 20 °C); 76.992 kPa (at 20 °C)
• Vapor Density: 2.6 (vs air)
• Absorption Wavelength: 192 nm; λ: 192 nm Amax: 1.0; λ: 192 nm Amax: 1.00; λ: 210 nm Amax: 0.3; λ: 210 nm Amax: 0.30; λ: 220 nm Amax: 0.07; λ: 230 nm Amax: 0.01; λ: 240-400 nm Amax: 0.01
• Henry Constant: 7.2 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 164.85 J K^-1 mol^-1
• Std enthalpy of combustion: -3.5052–-3.5036 MJ mol^-1
• Std enthalpy of formation: -179.1–-177.3 kJ mol^-1
• Std molar entropy: 260.41 J K^-1 mol^-1

Safety Information

• RTECS: EK4430000
• European Hazard Symbols: Highly flammable (F+); Nature polluting (N); Harmful (Xn)
• UN Number: 1265
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-51/53-65-66-67; R12, R51/53, R65, R66, R67
• Safety Statements: 9-16-29-33-61-62; S2, S16, S29, S33
• EU Index: 601-006-00-1
• 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: 1.4–8.3%; 8.3 %
• GHS Hazard statements: 224, 304, 336, 411; H224-H304-H336-H411
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P261-P273-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1265 3/PG 1
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); ≥99%; ≥99.0%; ≥99.5%; ≥99.5% (GC); ≥99.7% (GC)
• Grade: analytical standard; anhydrous; CHROMASOLV®; for HPLC; for UV-spectroscopy; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; SAJ special grade; spectrophotometric grade
• Evaporation Residue: <0.0003%; ≤0.001%
• Impurities: ~2% pentane; <0.001% water; <0.005% water(100 mL pkg); <0.020% water; ≤0.05% water
• Cation Traces: Al: ≤0.5 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; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: glass distillation
• λ: 1 cm path, H2O reference; H2O reference
• Linear Formula: CH3CH2CH(CH3)2

DETAILS

Sigma Aldrich - 59080

Other Notes
Sales restrictions may apply

Sigma Aldrich - 270342

Packaging
1, 6×1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
100mL, 1L, 2L, 6×1L packaged in glass bottles.
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - M32631

Packaging
4 L in glass bottle
500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 277258

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

Sigma Aldrich - 320404

Packaging
1 L in Sure/Seal™
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 154911

Packaging
2 L in glass bottle