1,2-diphenyl-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 137168
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: CC(C)OC(c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CC(OC(C(=O)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3
• InChIKey: MSAHTMIQULFMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenyl-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 2-isopropoxy-1,2-diphenylethanone
• Synonyms: α-Isopropoxy-α-phenylacetophenone; Benzoin isopropyl ether; alpha-Isopropoxy-alpha-phenylacetophenone; α-异丙氧基-α-苯基苯乙酮; 安息香异丙醚

Database IDs

• CAS Number: 6652-28-4
• EC Number: 229-677-2
• MDL Number: MFCD00015025
• Beilstein Number: 1977110
• PubChem SID: 24851711; 162231433
• PubChem CID: 110912

CALCULATED PROPERTIES

• Acid pKa: 16.113113
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.066584
• LogD (pH = 7.4): 4.066584
• Log P: 4.066584
• Molar Refractivity: 76.4395 cm^3
• Polarizability: 29.891726 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 78-80 °C(lit.)
• Boiling Point: 175-180 °C/10 mmHg(lit.); 180°C/10mm

Safety Information

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

Product Information

• Purity: 98%; 98+%
• Linear Formula: C6H5CH[OCH(CH3)2]COC6H5

DETAILS

Sigma Aldrich - 195766

Packaging
25 g in glass bottle