2-ethyl-5-methylphenol

• ChemBase ID: 245116
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1(c(ccc(c1)C)CC)O
• Canonical SMILES: CCc1ccc(cc1O)C
• InChI: InChI=1S/C9H12O/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3
• InChIKey: LTRVUFFOMIUCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-methylphenol
• IUPAC Traditional name: m-cresol, 6-ethyl-
• Synonyms: 2-ethyl-5-methylphenol

Database IDs

• CAS Number: 1687-61-2
• MDL Number: MFCD08691687
• PubChem SID: 164301026
• PubChem CID: 15523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1410866
• LogD (pH = 7.4): 3.140665
• Log P: 3.1410918
• Molar Refractivity: 42.7223 cm^3
• Polarizability: 16.31653 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.404862

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%