4-[(3S)-3-hydroxybutyl]phenol

• ChemBase ID: 305347
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1c(ccc(c1)CC[C@H](C)O)O
• Canonical SMILES: C[C@@H](CCc1ccc(cc1)O)O
• InChI: InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1
• InChIKey: SFUCGABQOMYVJW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-3-hydroxybutyl]phenol
• IUPAC Traditional name: 4-[(3S)-3-hydroxybutyl]phenol
• Synonyms: (+)-Rhododendrol

Database IDs

• CAS Number: 59092-94-3

CALCULATED PROPERTIES

• Acid pKa: 10.296092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0521288
• LogD (pH = 7.4): 2.0515873
• Log P: 2.0521357
• Molar Refractivity: 48.6296 cm^3
• Polarizability: 18.83785 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: +90