4-nonyl(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 175560
• Molecular Formular: C15H24O
• Molecular Mass: 226.30638903
• Monoisotopic Mass: 226.20284442
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)CCCCCCCCC)O
• Canonical SMILES: CCCCCCCCC[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• InChI: InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3/i10+1,11+1,12+1,13+1,14+1,15+1
• InChIKey: IGFHQQFPSIBGKE-RWFIAFQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nonyl(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 4-nonyl(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: p-Nonylhenol-13C6; 4-Nonylphenol-13C6; 4-n-Nonyl Phenol-13C6; p-NP-13C6; p-Nonylphenol-13C6; p-n-Nonylphenol-13C6; 4-Nonyl Phenol-13C6

Database IDs

• CAS Number: 211947-56-7
• PubChem SID: 164231470
• PubChem CID: 71751160

CALCULATED PROPERTIES

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7396445
• LogD (pH = 7.4): 5.739116
• Log P: 5.739651
• Molar Refractivity: 69.8881 cm^3
• Polarizability: 27.474464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Low-Melting Solid
• Melting Point: 37-39°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N650432

Labelled 4-Nonyl Phenol (N650430). Used in the process for the manufacture of 5-nonyl salicylaldoxime, which is used for the selective purification and concentration of copper ions.