1-iodo(2H13)hexane

• ChemBase ID: 171604
• Molecular Formular: C6H13I
• Molecular Mass: 212.07189
• Monoisotopic Mass: 212.00619842
• SMILES: C(CCCCI)C
• Canonical SMILES: CCCCCCI
• InChI: InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
• InChIKey: ANOOTOPTCJRUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(^2H₁₃)hexane
• IUPAC Traditional name: 1-iodo(^2H₁₃)hexane
• Synonyms: 1-Hexyl-d13 Iodide; 1-Iodo-n-hexane-d13; Hexyl-d13 Iodide; NSC 9251-d13; n-Hexyl-d13 Iodide; 1-Iodohexane-d13

Database IDs

• PubChem SID: 164227514
• PubChem CID: 71749480

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.664824
• LogD (pH = 7.4): 3.664824
• Log P: 3.664824
• Molar Refractivity: 42.6201 cm^3
• Polarizability: 16.739887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I706532

Labelled 1-Iodohexane (I706530).