2-iodohexane

• ChemBase ID: 109770
• Molecular Formular: C6H13I
• Molecular Mass: 212.07189
• Monoisotopic Mass: 212.00619842
• SMILES: CCCCC(C)I
• Canonical SMILES: CCCCC(I)C
• InChI: InChI=1S/C6H13I/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
• InChIKey: XCEDNORUDUKWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodohexane
• IUPAC Traditional name: 2-iodohexane
• Synonyms: 2-IODOHEXANE; sec-HEXYL IODIDE

Database IDs

• CAS Number: 18589-27-0
• EC Number: 242-428-2
• PubChem SID: 162096303
• PubChem CID: 33019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5330524
• LogD (pH = 7.4): 3.5330524
• Log P: 3.5330524
• Molar Refractivity: 42.4871 cm^3
• Polarizability: 16.75351 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212518

MP Biomedicals Rare Chemical collection