3-(2-phenylethoxy)propan-1-ol

• ChemBase ID: 259803
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C(CO)COCCc1ccccc1
• Canonical SMILES: OCCCOCCc1ccccc1
• InChI: InChI=1S/C11H16O2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
• InChIKey: IJMYJLDXCDSXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethoxy)propan-1-ol
• IUPAC Traditional name: 3-(2-phenylethoxy)propan-1-ol
• Synonyms: 3-(2-phenylethoxy)propan-1-ol

Database IDs

• MDL Number: MFCD12197036
• PubChem SID: 164315713
• PubChem CID: 19082259

CALCULATED PROPERTIES

• Acid pKa: 15.89971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5075415
• LogD (pH = 7.4): 1.5075415
• Log P: 1.5075415
• Molar Refractivity: 53.5378 cm^3
• Polarizability: 20.769958 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%