2,2-dimethylpropane

• ChemBase ID: 128569
• Molecular Formular: C5H12
• Molecular Mass: 72.14878
• Monoisotopic Mass: 72.09390038
• SMILES: CC(C)(C)C
• Canonical SMILES: CC(C)(C)C
• InChI: InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
• InChIKey: CRSOQBOWXPBRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropane
• IUPAC Traditional name: neopentane
• Synonyms: Neopentane

Database IDs

• CAS Number: 463-82-1
• EC Number: 207-343-7
• Beilstein Number: 1730722
• PubChem SID: 162222876
• PubChem CID: 10041
• CHEBI ID: 30358
• Chemspider ID: 9646
• Gmelin ID: 1850
• MeSH Name: neopentane
• Wikipedia Title: Neopentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3844981
• LogD (pH = 7.4): 2.3844981
• Log P: 2.3844981
• Molar Refractivity: 24.6289 cm^3
• Polarizability: 9.982537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless gas
• Melting Point: -21.15 - -15.15°C (252 - 258 K)
• Boiling Point: 8.95000000000005 - 9.95000000000005°C (282.1 - 283.1 K)
• Density: 586 mg mL^-1
• Henry Constant: 4.7 nmol Pa^-1 kg^-1
• Odor: Odorless
• Heat Capacity: 121.07–120.57 J K^-1 mol^-1
• Std enthalpy of combustion: -3.51506–-3.51314 MJ mol^-1
• Std enthalpy of formation: -168.5–-167.3 kJ mol^-1
• Std molar entropy: 217 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Highly flammable (F+); Nature polluting (N)
• Risk Statements: R12, R51/53
• Safety Statements: S2, S16, S33
• EU Index: 601-005-00-6
• NFPA704:
  

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