(1S)-1-(4-propoxyphenyl)ethan-1-ol

• ChemBase ID: 280715
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1(ccc(cc1)OCCC)[C@@H](O)C
• Canonical SMILES: CCCOc1ccc(cc1)[C@@H](O)C
• InChI: InChI=1S/C11H16O2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12/h4-7,9,12H,3,8H2,1-2H3/t9-/m0/s1
• InChIKey: CVNLELLEFCZYPX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-propoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-propoxyphenyl)ethanol
• Synonyms: (1S)-1-(4-propoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863757
• PubChem SID: 180666246
• PubChem CID: 25324399

CALCULATED PROPERTIES

• Log P: 2.34413
• Molar Refractivity: 53.0285 cm^3
• Polarizability: 20.826382 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.811801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.34413
• LogD (pH = 7.4): 2.34413

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%