2-(2,6-dimethylphenoxy)ethan-1-ol

• ChemBase ID: 266307
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(c(cccc1C)C)OCCO
• Canonical SMILES: OCCOc1c(C)cccc1C
• InChI: InChI=1S/C10H14O2/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5,11H,6-7H2,1-2H3
• InChIKey: DYTSLGCVWCVGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2,6-dimethylphenoxy)ethanol
• Synonyms: 2-(2,6-dimethylphenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD11613988
• PubChem SID: 164322217
• PubChem CID: 11062762

CALCULATED PROPERTIES

• Acid pKa: 15.102136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1523154
• LogD (pH = 7.4): 2.1523154
• Log P: 2.1523154
• Molar Refractivity: 48.8959 cm^3
• Polarizability: 18.83571 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.186

Product Information

• Purity: 95%