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

• ChemBase ID: 234549
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O1C(C1)COc1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1OCC1CO1)C
• InChI: InChI=1S/C12H16O2/c1-9(2)11-5-3-4-6-12(11)14-8-10-7-13-10/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: RTJWCOIBFLXONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-(2-isopropylphenoxymethyl)oxirane
• Synonyms: 2-[(2-isopropylphenoxy)methyl]oxirane

Database IDs

• CAS Number: 5904-89-2
• MDL Number: MFCD06357351
• PubChem SID: 164290459
• PubChem CID: 3861961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9018502
• LogD (pH = 7.4): 2.9018502
• Log P: 2.9018502
• Molar Refractivity: 55.4567 cm^3
• Polarizability: 21.93945 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%