3-ethyl-5-methylphenol

• ChemBase ID: 799582
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1(cc(cc(c1)C)CC)O
• Canonical SMILES: CCc1cc(C)cc(c1)O
• InChI: InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
• InChIKey: XTCHLXABLZQNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methylphenol
• IUPAC Traditional name: 3-ethyl-5-methylphenol
• Synonyms: 3-ethyl-5-methylphenol

Database IDs

• CAS Number: 698-71-5

CALCULATED PROPERTIES

• Acid pKa: 10.229311
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.141084
• LogD (pH = 7.4): 3.1404526
• Log P: 3.1410918
• Molar Refractivity: 42.7223 cm^3
• Polarizability: 16.316051 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%