2,3,3-trimethylpentane

• ChemBase ID: 125197
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCC(C)(C)C(C)C
• Canonical SMILES: CCC(C(C)C)(C)C
• InChI: InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3
• InChIKey: OKVWYBALHQFVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethylpentane
• IUPAC Traditional name: 2,3,3-trimethylpentane
• Synonyms: 2,3,3-Trimethylpentane

Database IDs

• CAS Number: 560-21-4
• EC Number: 209-207-2
• PubChem SID: 162219547
• PubChem CID: 11215
• Chemspider ID: 10742
• Wikipedia Title: 2,3,3-Trimethylpentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5606546
• LogD (pH = 7.4): 3.5606546
• Log P: 3.5606546
• Molar Refractivity: 38.3795 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -102.15 - -100.15°C (171 - 173 K)
• Boiling Point: 114.35 - 114.95°C (387.5 - 388.1 K)
• Flash Point: -6 °C
• Auto Ignition Point: 425 °C
• Henry Constant: 2.4 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 245.56 J K^-1 mol^-1
• Std enthalpy of combustion: -5.4683–-5.4657 MJ mol^-1
• Std enthalpy of formation: -255.1–-252.3 kJ mol^-1

Safety Information

• RTECS: SA3321000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• Risk Statements: R11, R38, R65, R67, R50/53
• Safety Statements: S2, S16, S29, S33
• EU Index: 601-009-00-8
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard
• GHS Signal Word: DANGER
• GHS Hazard statements: 225, 304, 315, 336, 410
• GHS Precautionary statements: 210, 261, 273, 301+310, 331