2,2-dimethylbutane

• ChemBase ID: 108698
• Molecular Formular: C6H14
• Molecular Mass: 86.17536
• Monoisotopic Mass: 86.10955045
• SMILES: CCC(C)(C)C
• Canonical SMILES: CCC(C)(C)C
• InChI: InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
• InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutane
• IUPAC Traditional name: 2,2-dimethylbutane
• Synonyms: NEOHEXANE; Neohexane; 2,2-Dimethylbutane; 2,2-Dimethylbutane; 新己烷; 2,2-二甲基丁烷

Database IDs

• CAS Number: 75-83-2
• EC Number: 1730736; 200-906-8
• MDL Number: MFCD00009321
• Beilstein Number: 1730736
• PubChem SID: 24893464; 162095660; 24864703; 24864699
• PubChem CID: 6403
• CHEMBL: 142735
• Chemspider ID: 6163
• Wikipedia Title: 2,2-Dimethylbutane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8290668
• LogD (pH = 7.4): 2.8290668
• Log P: 2.8290668
• Molar Refractivity: 29.2299 cm^3
• Polarizability: 11.829248 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: -100 °C(lit.); -100°C; -102.15 - -98.15°C (171 - 175 K)
• Boiling Point: 49.65 - 49.85°C (322.8 - 323 K); 49-50°C; 50 °C(lit.)
• Flash Point: -20.2 °F; -29 °C; -48°C(-54°F)
• Auto Ignition Point: 425 °C; 797 °F
• Density: 0.649; 0.649 g/mL at 25 °C(lit.); 649 mg mL^-1
• Refractive Index: 1.369; 1.3690; n20/D 1.369; n20/D 1.369(lit.)
• Vapor Pressure: 36.88 kPa (at 20 °C); 5.35 psi ( 20 °C)
• Vapor Density: 2.97 (vs air)
• Partition Coefficient: 3.51
• Henry Constant: 6.5 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 189.67 J K^-1 mol^-1
• Std enthalpy of combustion: -4.1494–-4.1476 MJ mol^-1
• Std enthalpy of formation: -214.4–-212.4 kJ mol^-1
• Std molar entropy: 272.00 J K^-1 mol^-1

Safety Information

• RTECS: EJ9300000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1208; UN1208
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-51/53-65-67; R11, R38, R51/53, R65, R67
• Safety Statements: 9-16-29-33-61-62; S2, S16, S29, S33
• TSCA Listed: 是
• EU Index: 601-007-00-7
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: ~7.7 %; 1.2–7.7%
• GHS Hazard statements: 225, 304, 315, 336, 411; H225-H304-H315-H336-H411
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; 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 1208 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2C(CH3)3

DETAILS

MP Biomedicals - 05208368

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D151408

Packaging
100 g in glass bottle
5 g in ampule

Sigma Aldrich - 39740

Packaging
100, 500 mL in glass bottle