1-phenylhex-4-yn-3-ol

• ChemBase ID: 176583
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: c1cccc(c1)CCC(C#CC)O
• Canonical SMILES: CC#CC(CCc1ccccc1)O
• InChI: InChI=1S/C12H14O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,9-10H2,1H3
• InChIKey: CPXWNTYACJOKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhex-4-yn-3-ol
• IUPAC Traditional name: 1-phenylhex-4-yn-3-ol
• Synonyms: α-1-Propynylbenzenepropanol; 1-Phenyl-4-hexyn-3-ol

Database IDs

• CAS Number: 184577-40-0
• PubChem SID: 164232493
• PubChem CID: 24059338

CALCULATED PROPERTIES

• Acid pKa: 13.697594
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0634062
• LogD (pH = 7.4): 3.063406
• Log P: 3.0634062
• Molar Refractivity: 54.9811 cm^3
• Polarizability: 20.845043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil