1,5-diphenylpentane-1,5-dione

• ChemBase ID: 147688
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c1ccc(cc1)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C17H16O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
• InChIKey: YOLLTWVIOASMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenylpentane-1,5-dione
• IUPAC Traditional name: 1,5-diphenylpentane-1,5-dione
• Synonyms: 1,5-Diphenyl-1,5-pentanedione; 1,3-Dibenzoylpropane; 1,5-二苯基-1,5-戊二酮; 1,3-二苯甲酰基丙烷

Database IDs

• CAS Number: 6263-83-8
• MDL Number: MFCD00051401
• PubChem SID: 24862289; 162241875
• PubChem CID: 80432

CALCULATED PROPERTIES

• Acid pKa: 13.563782
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5545638
• LogD (pH = 7.4): 3.5545638
• Log P: 3.5545638
• Molar Refractivity: 75.7722 cm^3
• Polarizability: 29.253725 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C6H5CO(CH2)3COC6H5

DETAILS

Sigma Aldrich - 362069

Packaging
5 g in glass bottle