2,2,3,3-tetramethylbutane

• ChemBase ID: 129806
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CC(C)(C)C(C)(C)C
• Canonical SMILES: CC(C(C)(C)C)(C)C
• InChI: InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3
• InChIKey: OMMLUKLXGSRPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetramethylbutane
• IUPAC Traditional name: tetramethylbutane
• Synonyms: NSC 62039; Hexamethylethane; 2,2,3,3-Tetramethylbutane; Tetramethylbutane; 六甲基乙烷; 2,2,3,3-四甲基丁烷

Database IDs

• CAS Number: 594-82-1
• EC Number: 209-855-6
• MDL Number: MFCD00008849
• PubChem SID: 162224094; 24878499
• PubChem CID: 11675
• Chemspider ID: 11185
• Wikipedia Title: Tetramethylbutane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.416133
• LogD (pH = 7.4): 3.416133
• Log P: 3.416133
• Molar Refractivity: 38.2536 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White, opaque, waxy crystals
• Melting Point: 94-97 °C(lit.); 97.85 - 103.85°C (371 - 377 K)
• Boiling Point: 105.95 - 106.95°C (379.1 - 380.1 K)
• Flash Point: 39.2 °F; 4 °C
• Henry Constant: 2.9 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 232.2 J K^-1 mol^-1 (at 2.8 °C)
• Std enthalpy of combustion: -5.4526 – -5.4504 MJ mol^-1
• Std enthalpy of formation: -270.3 – -267.9 kJ mol^-1
• Std molar entropy: 273.76 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67; R11, R38, R65, R67, R50/53
• Safety Statements: 9-16-29-33-60-61-62; S2, S16, S29, S33
• EU Index: 601-009-00-8
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 1–?%
• GHS Hazard statements: H228-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥94%
• Linear Formula: (CH3)3CC(CH3)3

DETAILS

Sigma Aldrich - 540846

Packaging
1 g in glass bottle