3,3-diethylpentane

• ChemBase ID: 129784
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCC(CC)(CC)CC
• Canonical SMILES: CCC(CC)(CC)CC
• InChI: InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3
• InChIKey: BGXXXYLRPIRDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethylpentane
• IUPAC Traditional name: 3,3-diethylpentane
• Synonyms: Tetraethylmethane

Database IDs

• CAS Number: 1067-20-5
• PubChem SID: 162224072
• PubChem CID: 14020
• Chemspider ID: 13402
• Wikipedia Title: Tetraethylmethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1627727
• LogD (pH = 7.4): 4.1627727
• Log P: 4.1627727
• Molar Refractivity: 43.0329 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -34.15 - -30.15°C (239 - 243 K)
• Boiling Point: 145.75 - 146.55°C (418.9 - 419.7 K)
• Density: 724 mg mL^-1
• Henry Constant: 1.5 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 278.2 J K^-1 mol^-1
• Std enthalpy of combustion: -6.1261–-6.1229 MJ mol^-1
• Std molar entropy: 333.4 J K^-1 mol^-1

Safety Information

• NFPA704:
  

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