2-(2-tert-butylphenoxymethyl)oxirane

• ChemBase ID: 251438
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O1C(C1)COc1c(C(C)(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1OCC1CO1)(C)C
• InChI: InChI=1S/C13H18O2/c1-13(2,3)11-6-4-5-7-12(11)15-9-10-8-14-10/h4-7,10H,8-9H2,1-3H3
• InChIKey: UZYFEQIMORYGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2-tert-butylphenoxymethyl)oxirane
• Synonyms: 2-[(2-tert-butylphenoxy)methyl]oxirane

Database IDs

• CAS Number: 40786-25-2
• MDL Number: MFCD08444094
• PubChem SID: 164307348
• PubChem CID: 3016220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2018974
• LogD (pH = 7.4): 3.2018974
• Log P: 3.2018974
• Molar Refractivity: 59.9318 cm^3
• Polarizability: 23.782343 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 211°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%