3,3-diphenyloxolan-2-one

• ChemBase ID: 137522
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c1ccc(cc1)C1(CCOC1=O)c1ccccc1
• Canonical SMILES: O=C1OCCC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: IRQJWIUKHLVISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diphenyloxolan-2-one
• IUPAC Traditional name: 3,3-diphenyloxolan-2-one
• Synonyms: 4-Hydroxy-2,2-diphenylbutyric acid γ-lactone; α,α-Diphenyl-γ-butyrolactone; 3,3-Diphenyldihydrofuran-2(3H)-one; 4-羟基-2,2-二苯基丁酸内酯; α,α-二苯基-γ-丁内酯

Database IDs

• CAS Number: 956-89-8
• EC Number: 213-480-3
• MDL Number: MFCD00005393
• PubChem SID: 24851040; 162231784
• PubChem CID: 70393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5161598
• LogD (pH = 7.4): 3.5161598
• Log P: 3.5161598
• Molar Refractivity: 69.4531 cm^3
• Polarizability: 27.331112 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °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: 95+%
• Grade: technical grade
• Empirical Formula (Hill Notation): C16H14O2

DETAILS

Sigma Aldrich - 183202

Packaging
5 g in glass bottle