1-phenylhex-4-yn-3-one

• ChemBase ID: 176584
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: c1cccc(c1)CCC(=O)C#CC
• Canonical SMILES: CC#CC(=O)CCc1ccccc1
• InChI: InChI=1S/C12H12O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,9-10H2,1H3
• InChIKey: XRHXLHINNLXPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylhex-4-yn-3-one
• IUPAC Traditional name: 1-phenylhex-4-yn-3-one
• Synonyms: 1-Phenyl-4-hexyn-3-one

Database IDs

• CAS Number: 122124-41-8
• PubChem SID: 164232494
• PubChem CID: 10931892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6269338
• LogD (pH = 7.4): 3.6269338
• Log P: 3.6269338
• Molar Refractivity: 54.1588 cm^3
• Polarizability: 20.372559 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Colorless Oil