1-phenylbut-3-en-1-one

• ChemBase ID: 277092
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(=O)(c1ccccc1)CC=C
• Canonical SMILES: C=CCC(=O)c1ccccc1
• InChI: InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
• InChIKey: ZFYKDNCOQBBOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylbut-3-en-1-one
• IUPAC Traditional name: 1-phenylbut-3-en-1-one
• Synonyms: 1-phenylbut-3-en-1-one

Database IDs

• MDL Number: MFCD09868766
• PubChem SID: 164333002
• PubChem CID: 11039804

CALCULATED PROPERTIES

• Acid pKa: 17.986015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3720098
• LogD (pH = 7.4): 2.3720098
• Log P: 2.3720098
• Molar Refractivity: 45.7328 cm^3
• Polarizability: 17.531076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%