(1R)-1-[4-(pentyloxy)phenyl]ethan-1-ol

• ChemBase ID: 280687
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: c1(ccc(cc1)OCCCCC)[C@H](O)C
• Canonical SMILES: CCCCCOc1ccc(cc1)[C@H](O)C
• InChI: InChI=1S/C13H20O2/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14/h6-9,11,14H,3-5,10H2,1-2H3/t11-/m1/s1
• InChIKey: LBVSMLUOJGZYAI-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[4-(pentyloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: (1R)-1-[4-(pentyloxy)phenyl]ethanol
• Synonyms: (1R)-1-[4-(pentyloxy)phenyl]ethanol

Database IDs

• MDL Number: MFCD09863738
• PubChem SID: 180666218
• PubChem CID: 25324369

CALCULATED PROPERTIES

• Acid pKa: 14.811797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2332675
• LogD (pH = 7.4): 3.2332675
• Log P: 3.2332675
• Molar Refractivity: 62.2305 cm^3
• Polarizability: 24.515232 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.448

Product Information

• Purity: 95%