2-(3-ethylphenoxymethyl)oxirane

• ChemBase ID: 234771
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O1C(C1)COc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OCC1CO1
• InChI: InChI=1S/C11H14O2/c1-2-9-4-3-5-10(6-9)12-7-11-8-13-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: FXRJOSAKLOBJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3-ethylphenoxymethyl)oxirane
• Synonyms: 2-[(3-ethylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD06655044
• PubChem SID: 164290681
• PubChem CID: 3487929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6148312
• LogD (pH = 7.4): 2.6148312
• Log P: 2.6148312
• Molar Refractivity: 50.9081 cm^3
• Polarizability: 20.096243 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%