2-(4-tert-butyl-2-methylphenoxymethyl)oxirane

• ChemBase ID: 234772
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O1C(C1)COc1c(cc(C(C)(C)C)cc1)C
• Canonical SMILES: Cc1cc(ccc1OCC1CO1)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-10-7-11(14(2,3)4)5-6-13(10)16-9-12-8-15-12/h5-7,12H,8-9H2,1-4H3
• InChIKey: SDWGWDOYOVEYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butyl-2-methylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-tert-butyl-2-methylphenoxymethyl)oxirane
• Synonyms: 2-[(4-tert-butyl-2-methylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD06655045
• PubChem SID: 164290682
• PubChem CID: 5018276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.715319
• LogD (pH = 7.4): 3.715319
• Log P: 3.715319
• Molar Refractivity: 64.973 cm^3
• Polarizability: 25.547373 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.953

Product Information

• Purity: 95%