2,3-dimethylhexane

• ChemBase ID: 112326
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCC(C)C(C)C
• Canonical SMILES: CCCC(C(C)C)C
• InChI: InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: JXPOLSKBTUYKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylhexane
• IUPAC Traditional name: 2,3-dimethylhexane
• Synonyms: 2,3-DIMETHYL HEXANE; 2,3-Dimethylhexane

Database IDs

• CAS Number: 584-94-1
• PubChem SID: 162098175
• PubChem CID: 11447
• Chemspider ID: 10963
• Wikipedia Title: 2,3-Dimethylhexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.705176
• LogD (pH = 7.4): 3.705176
• Log P: 3.705176
• Molar Refractivity: 38.5054 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -110°C
• Boiling Point: 114.85 - 116.85°C (388 - 390 K)
• Density: 719 mg mL^-1
• Henry Constant: 2.6 nmol Pa^-1 kg^-1
• Odor: Odourless
• Std enthalpy of combustion: -5.4683–-5.4665 MJ mol^-1
• Std enthalpy of formation: -253.3–-251.3 kJ mol^-1

DETAILS

MP Biomedicals - 05223507

MP Biomedicals Rare Chemical collection