3-ethylhexane

• ChemBase ID: 112454
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCC(CC)CC
• Canonical SMILES: CCCC(CC)CC
• InChI: InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
• InChIKey: SFRKSDZMZHIISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylhexane
• IUPAC Traditional name: 3-ethylhexane
• Synonyms: 3-ETHYLHEXANE

Database IDs

• CAS Number: 619-99-8
• EC Number: 210-621-0
• PubChem SID: 162097482
• PubChem CID: 12096

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8627257
• LogD (pH = 7.4): 3.8627257
• Log P: 3.8627257
• Molar Refractivity: 38.5578 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• Risk Statements: R:11-38-50/53-65-67
• Safety Statements: S:9-16-29-33-60-61

DETAILS

MP Biomedicals - 05224057

MP Biomedicals Rare Chemical collection