1,6-diphenylhexane-1,6-dione

• ChemBase ID: 10682
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: c1(C(=O)CCCCC(=O)c2ccccc2)ccccc1
• Canonical SMILES: O=C(c1ccccc1)CCCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
• InChIKey: VRBLNWVVFVBNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diphenylhexane-1,6-dione
• IUPAC Traditional name: 1,6-diphenylhexane-1,6-dione
• Synonyms: 1,6-diphenylhexane-1,6-dione; 1,6-Diphenyl-1,6-hexanedione; 1,4-Dibenzoylbutane; 1,4-Dibenzoylbutane; 1,6-二苯基-1,6-己二酮; 1,4-二苯甲酰丁烷

Database IDs

• CAS Number: 3375-38-0
• EC Number: 222-166-5
• MDL Number: MFCD00004761
• PubChem SID: 160973989; 24893741
• PubChem CID: 76903

CALCULATED PROPERTIES

• Acid pKa: 16.754978
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9991324
• LogD (pH = 7.4): 3.9991324
• Log P: 3.9991324
• Molar Refractivity: 80.3732 cm^3
• Polarizability: 31.099442 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C; 106-108 °C(lit.); 106-108°C; 107°C
• Hydrophobicity(logP): 3.526

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CO(CH2)4COC6H5

DETAILS

MP Biomedicals - 05207723

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D32806

Packaging
5, 25 g in glass bottle