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

• ChemBase ID: 280738
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(ccc(cc1)CCC)[C@@H](O)C
• Canonical SMILES: CCCc1ccc(cc1)[C@@H](O)C
• InChI: InChI=1S/C11H16O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9,12H,3-4H2,1-2H3/t9-/m0/s1
• InChIKey: AWOFDBUEQBAWBO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863774
• PubChem SID: 180666269
• PubChem CID: 11469269

CALCULATED PROPERTIES

• Acid pKa: 14.836051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.02503
• LogD (pH = 7.4): 3.0250297
• Log P: 3.02503
• Molar Refractivity: 51.5359 cm^3
• Polarizability: 20.097717 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.97

Product Information

• Purity: 95%