2-(4-ethylphenoxymethyl)oxirane

• ChemBase ID: 168063
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1c(ccc(c1)OCC1CO1)CC
• Canonical SMILES: CCc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C11H14O2/c1-2-9-3-5-10(6-4-9)12-7-11-8-13-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: AQKZSTFCPAOFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-ethylphenoxymethyl)oxirane
• Synonyms: [(4-Ethylphenoxy)methyl]oxirane; 2,3-Epoxypropyl 4-Ethylphenyl Ether; 1,2-Epoxy-3-(p-ethylphenoxy)propane; p-Ethylphenyl Glycidyl Ether; 4-Ethylphenyl Glycidyl Ether; 2-[(4-ethylphenoxy)methyl]oxirane

Database IDs

• CAS Number: 2930-02-1
• MDL Number: MFCD00022342
• PubChem SID: 162262195
• PubChem CID: 572429

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: 20.095587 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%

DETAILS

Toronto Research Chemicals - E679650

An epoxide with potential use as a pesticide due to its enzyme epoxide hydrase inhibitory effects.

REFERENCES

• Craven, A.C. et al.: Pest. Biochem. Physiol., 6, 132 (1976)
• Oesch, F. et al.: Biochem., 10, 4858 (1976)