1,3-bis(4-methoxyphenyl)propane-1,3-dione

• ChemBase ID: 145834
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16O4/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13/h3-10H,11H2,1-2H3
• InChIKey: GNMDORSUZRRMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methoxyphenyl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(4-methoxyphenyl)propane-1,3-dione
• Synonyms: 1,3-Bis(4-methoxyphenyl)-1,3-propanedione; 1,3-双(4-甲氧基苯基)-1,3-丙二酮

Database IDs

• CAS Number: 18362-51-1
• EC Number: 242-233-2
• MDL Number: MFCD00025817
• PubChem SID: 162240036; 24871687
• PubChem CID: 87596

CALCULATED PROPERTIES

• Acid pKa: 9.689875
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8619902
• LogD (pH = 7.4): 2.8597975
• Log P: 2.8620183
• Molar Refractivity: 79.5484 cm^3
• Polarizability: 30.583374 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-115 °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: 97%
• Linear Formula: (CH3OC6H4CO)2CH2

DETAILS

Sigma Aldrich - 480495

Packaging
1, 10 g in glass bottle