1,5-diphenylpentane-1,3,5-trione

• ChemBase ID: 152183
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: c1ccc(cc1)C(=O)CC(=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C17H14O3/c18-15(11-16(19)13-7-3-1-4-8-13)12-17(20)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: MUNGMRPYTCHBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenylpentane-1,3,5-trione
• IUPAC Traditional name: 1,5-diphenylpentane-1,3,5-trione
• Synonyms: 1,3-Dibenzoylacetone; 1,5-Diphenyl-1,3,5-pentanetrione; 1,3-二苯甲酰丙酮; 1,5-二苯基-1,3,5-戊烷三酮

Database IDs

• CAS Number: 1467-40-9
• MDL Number: MFCD00042664
• Beilstein Number: 2054189
• PubChem SID: 24867018; 162246328
• PubChem CID: 73845

CALCULATED PROPERTIES

• Acid pKa: 9.208484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3991299
• LogD (pH = 7.4): 3.3925211
• Log P: 3.3992147
• Molar Refractivity: 76.5172 cm^3
• Polarizability: 29.305569 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T)
• Linear Formula: C6H5COCH2COCH2COC6H5

DETAILS

Sigma Aldrich - 43146

Other Notes
Versatile triketone, used e.g. for the synthesis of heterocyclic compounds; Preparation of complexes with transition metals 1,2
Packaging
5 g in glass bottle