2-(2,3,6-trimethylphenoxymethyl)oxirane

• ChemBase ID: 234219
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O1C(C1)COc1c(c(ccc1C)C)C
• Canonical SMILES: Cc1ccc(c(c1OCC1OC1)C)C
• InChI: InChI=1S/C12H16O2/c1-8-4-5-9(2)12(10(8)3)14-7-11-6-13-11/h4-5,11H,6-7H2,1-3H3
• InChIKey: GRDGVKZFGLIZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,6-trimethylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(2,3,6-trimethylphenoxymethyl)oxirane
• Synonyms: 2-[(2,3,6-trimethylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD07324824
• PubChem SID: 164290129
• PubChem CID: 3737141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1971054
• LogD (pH = 7.4): 3.1971054
• Log P: 3.1971054
• Molar Refractivity: 56.3895 cm^3
• Polarizability: 21.785706 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%