2-[4-(2-methylpropyl)phenyl]oxirane

• ChemBase ID: 259904
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: O1C(C1)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C1OC1)C
• InChI: InChI=1S/C12H16O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13-12/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: NONURYQTOBJCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl]oxirane
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl]oxirane
• Synonyms: 2-[4-(2-methylpropyl)phenyl]oxirane

Database IDs

• MDL Number: MFCD09730260
• PubChem SID: 164315814
• PubChem CID: 16783549

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4268425
• LogD (pH = 7.4): 3.4268425
• Log P: 3.4268425
• Molar Refractivity: 54.1181 cm^3
• Polarizability: 21.279125 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%