6-hydroxy-1-phenylhexane-1,3-dione

• ChemBase ID: 39846
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(CC(=O)CCCO)c1ccccc1
• Canonical SMILES: OCCCC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C12H14O3/c13-8-4-7-11(14)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2
• InChIKey: ABRRTHDEPSSYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1-phenylhexane-1,3-dione
• IUPAC Traditional name: 6-hydroxy-1-phenylhexane-1,3-dione
• Synonyms: 6-Hydroxy-1-phenyl-1,3-hexanedione

Database IDs

• CAS Number: 23894-54-4
• MDL Number: MFCD00052462
• PubChem SID: 161003153
• PubChem CID: 2763344

CALCULATED PROPERTIES

• Acid pKa: 9.246953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4610955
• LogD (pH = 7.4): 1.455043
• Log P: 1.4611732
• Molar Refractivity: 57.5126 cm^3
• Polarizability: 22.122686 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 46 °C; 43-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%