2-(propan-2-yl)-6-propylphenol

• ChemBase ID: 171945
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1(cccc(c1O)CCC)C(C)C
• Canonical SMILES: CCCc1cccc(c1O)C(C)C
• InChI: InChI=1S/C12H18O/c1-4-6-10-7-5-8-11(9(2)3)12(10)13/h5,7-9,13H,4,6H2,1-3H3
• InChIKey: JNTNBZKUWHRIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-6-propylphenol
• IUPAC Traditional name: 2-isopropyl-6-propylphenol
• Synonyms: 2-(1-Methylethyl)-6-propylphenol; Propofol Impurity O; 2-Isopropyl-6-propylphenol (Propofol Impurity O); 2-Isopropyl-6-propylphenol

Database IDs

• CAS Number: 74663-48-2
• MDL Number: MFCD01707302
• PubChem SID: 164227855
• PubChem CID: 3058154

CALCULATED PROPERTIES

• Acid pKa: 10.781908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.317246
• LogD (pH = 7.4): 4.317069
• Log P: 4.3172483
• Molar Refractivity: 56.4729 cm^3
• Polarizability: 21.854845 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - I872895

Propofol impurity O.