2-(2-methylpropoxy)-1,2-diphenylethan-1-one

• ChemBase ID: 137083
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: CC(C)COC(c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CC(COC(C(=O)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3
• InChIKey: JMVZGKVGQDHWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-(2-methylpropoxy)-1,2-diphenylethanone
• Synonyms: 2-Isobutoxy-2-phenylacetophenone; Benzoin isobutyl ether; 2-异丁氧基-2-苯基苯乙酮; 苯偶姻异丁基醚

Database IDs

• CAS Number: 22499-12-3
• EC Number: 245-039-6
• MDL Number: MFCD00008933
• PubChem SID: 24851713; 162231348
• PubChem CID: 90794

CALCULATED PROPERTIES

• Acid pKa: 16.1324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.537504
• LogD (pH = 7.4): 4.537504
• Log P: 4.537504
• Molar Refractivity: 81.0163 cm^3
• Polarizability: 31.73774 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133 °C/0.5 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.985 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5485(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5CH[OCH2CH(CH3)2]COC6H5