2-(oxolan-3-yl)-1-phenylethan-1-ol

• ChemBase ID: 248535
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(CC1COCC1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CC1COCC1
• InChI: InChI=1S/C12H16O2/c13-12(8-10-6-7-14-9-10)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
• InChIKey: CWZRFQTVUOQGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-(oxolan-3-yl)-1-phenylethanol
• Synonyms: 2-(oxolan-3-yl)-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD21924442
• PubChem SID: 164304445
• PubChem CID: 71758518

CALCULATED PROPERTIES

• Acid pKa: 14.471707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6874499
• LogD (pH = 7.4): 1.6874499
• Log P: 1.6874499
• Molar Refractivity: 55.8376 cm^3
• Polarizability: 21.95505 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%