3-(2-phenylethyl)oxolan-3-ol

• ChemBase ID: 236785
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C1(CCc2ccccc2)(CCOC1)O
• Canonical SMILES: OC1(COCC1)CCc1ccccc1
• InChI: InChI=1S/C12H16O2/c13-12(8-9-14-10-12)7-6-11-4-2-1-3-5-11/h1-5,13H,6-10H2
• InChIKey: XOSPAXFAZSIXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)oxolan-3-ol
• IUPAC Traditional name: 3-(2-phenylethyl)oxolan-3-ol
• Synonyms: 3-(2-phenylethyl)oxolan-3-ol

Database IDs

• MDL Number: MFCD18332721
• PubChem SID: 164292695
• PubChem CID: 63332033

CALCULATED PROPERTIES

• Acid pKa: 13.932477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7641209
• LogD (pH = 7.4): 1.7641208
• Log P: 1.7641209
• Molar Refractivity: 55.7296 cm^3
• Polarizability: 21.882864 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%