2-[4-(2-phenylpropan-2-yl)phenoxymethyl]oxirane

• ChemBase ID: 234774
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: O1C(C1)COc1ccc(C(c2ccccc2)(C)C)cc1
• Canonical SMILES: CC(c1ccccc1)(c1ccc(cc1)OCC1OC1)C
• InChI: InChI=1S/C18H20O2/c1-18(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-12-17-13-20-17/h3-11,17H,12-13H2,1-2H3
• InChIKey: MHTUIBIYJWEQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-phenylpropan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[4-(2-phenylpropan-2-yl)phenoxymethyl]oxirane
• Synonyms: 2-{[4-(1-methyl-1-phenylethyl)phenoxy]methyl}oxirane

Database IDs

• CAS Number: 61578-04-9
• MDL Number: MFCD06660497
• PubChem SID: 164290684
• PubChem CID: 62186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3357015
• LogD (pH = 7.4): 4.3357015
• Log P: 4.3357015
• Molar Refractivity: 90.5212 cm^3
• Polarizability: 31.553762 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.493

Product Information

• Purity: 95%