(3E)-4-(2-hydroxyphenyl)but-3-en-2-one

• ChemBase ID: 113231
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C(=C\C(=O)C)/c1c(O)cccc1
• Canonical SMILES: CC(=O)/C=C/c1ccccc1O
• InChI: InChI=1S/C10H10O2/c1-8(11)6-7-9-4-2-3-5-10(9)12/h2-7,12H,1H3/b7-6+
• InChIKey: OIKUPYQBJLSNAS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(2-hydroxyphenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(2-hydroxyphenyl)but-3-en-2-one
• Synonyms: (E)-4-(2-Hydroxy-phenyl)-but-3-en-2-one

Database IDs

• MDL Number: MFCD00137200
• PubChem SID: 162098749
• PubChem CID: 5356585

CALCULATED PROPERTIES

• Acid pKa: 8.867336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1619613
• LogD (pH = 7.4): 2.147676
• Log P: 2.1621466
• Molar Refractivity: 48.5919 cm^3
• Polarizability: 18.202513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.093

Product Information

• Purity: 95+%