2-[4-(2,4,4-trimethylpentan-2-yl)phenoxymethyl]oxirane

• ChemBase ID: 239114
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: O1C(C1)COc1ccc(C(CC(C)(C)C)(C)C)cc1
• Canonical SMILES: CC(CC(c1ccc(cc1)OCC1OC1)(C)C)(C)C
• InChI: InChI=1S/C17H26O2/c1-16(2,3)12-17(4,5)13-6-8-14(9-7-13)18-10-15-11-19-15/h6-9,15H,10-12H2,1-5H3
• InChIKey: ZYUNNPAOYLRRFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxymethyl]oxirane
• Synonyms: 2-{[4-(1,1,3,3-tetramethylbutyl)phenoxy]methyl}oxirane

Database IDs

• CAS Number: 5904-85-8
• MDL Number: MFCD07323331
• PubChem SID: 164295024
• PubChem CID: 4868346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.678101
• LogD (pH = 7.4): 4.678101
• Log P: 4.678101
• Molar Refractivity: 78.1575 cm^3
• Polarizability: 31.159058 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.31

Product Information

• Purity: 95%