2-[5-methyl-2-(propan-2-yl)phenoxymethyl]oxirane

• ChemBase ID: 251429
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O1C(C1)COc1c(ccc(c1)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OCC1CO1)C(C)C
• InChI: InChI=1S/C13H18O2/c1-9(2)12-5-4-10(3)6-13(12)15-8-11-7-14-11/h4-6,9,11H,7-8H2,1-3H3
• InChIKey: GPKIXZRJUHCCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(propan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-(2-isopropyl-5-methylphenoxymethyl)oxirane
• Synonyms: 2-[(2-isopropyl-5-methylphenoxy)methyl]oxirane

Database IDs

• CAS Number: 49645-94-5
• MDL Number: MFCD01056318
• PubChem SID: 164307339
• PubChem CID: 12548700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4152718
• LogD (pH = 7.4): 3.4152718
• Log P: 3.4152718
• Molar Refractivity: 60.4979 cm^3
• Polarizability: 23.70462 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%