3,3-dimethylhexane

• ChemBase ID: 112455
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCC(C)(C)CC
• Canonical SMILES: CCCC(CC)(C)C
• InChI: InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
• InChIKey: KUMXLFIBWFCMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylhexane
• IUPAC Traditional name: 3,3-dimethyl hexane
• Synonyms: 3,3-DIMETHYL HEXANE

Database IDs

• CAS Number: 563-16-6
• PubChem SID: 162097324
• PubChem CID: 11233

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.718204
• LogD (pH = 7.4): 3.718204
• Log P: 3.718204
• Molar Refractivity: 38.4319 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

• Boiling Point: 109°C
• Density: 0.69354 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:11-18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05224058

MP Biomedicals Rare Chemical collection