4-methoxy-3-(propan-2-yl)phenol

• ChemBase ID: 796253
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(cc(c(cc1)OC)C(C)C)O
• Canonical SMILES: COc1ccc(cc1C(C)C)O
• InChI: InChI=1S/C10H14O2/c1-7(2)9-6-8(11)4-5-10(9)12-3/h4-7,11H,1-3H3
• InChIKey: CNTLRGJEUYZYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propan-2-yl)phenol
• IUPAC Traditional name: 3-isopropyl-4-methoxyphenol
• Synonyms: 3-isopropyl-4-methoxyphenol

Database IDs

• CAS Number: 13523-62-1

CALCULATED PROPERTIES

• Acid pKa: 10.030234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7570057
• LogD (pH = 7.4): 2.7560074
• Log P: 2.7570183
• Molar Refractivity: 48.6929 cm^3
• Polarizability: 18.894726 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%