2-(3,5-dimethylphenoxymethyl)oxirane

• ChemBase ID: 234668
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O1C(C1)COc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(OCC2OC2)cc(c1)C
• InChI: InChI=1S/C11H14O2/c1-8-3-9(2)5-10(4-8)12-6-11-7-13-11/h3-5,11H,6-7H2,1-2H3
• InChIKey: ALJXKSOYHMOQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3,5-dimethylphenoxymethyl)oxirane
• Synonyms: 2-[(3,5-dimethylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD00135320
• PubChem SID: 164290578
• PubChem CID: 601206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6836839
• LogD (pH = 7.4): 2.6836839
• Log P: 2.6836839
• Molar Refractivity: 51.3483 cm^3
• Polarizability: 20.019464 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%