1-(propan-2-yl)-2-(propan-2-yloxy)benzene

• ChemBase ID: 171926
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: c1ccc(c(c1)OC(C)C)C(C)C
• Canonical SMILES: CC(Oc1ccccc1C(C)C)C
• InChI: InChI=1S/C12H18O/c1-9(2)11-7-5-6-8-12(11)13-10(3)4/h5-10H,1-4H3
• InChIKey: KPXDDAHZRPCKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-isopropoxy-2-isopropylbenzene
• Synonyms: 1-(1-Methylethoxy)-2-(1-methylethyl)benzene; o-Cumenyl Isopropyl Ether; Isopropyl 2-Isopropylphenyl Ether

Database IDs

• CAS Number: 14366-59-7
• PubChem SID: 164227836
• PubChem CID: 13531071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8339667
• LogD (pH = 7.4): 3.8339667
• Log P: 3.8339667
• Molar Refractivity: 55.8794 cm^3
• Polarizability: 22.00986 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I872100

Isopropyl 2-Isopropylphenyl Ether is used as a rearrangement isopropoxybenzene catalyst for the preparation of o-alkylated phenols. Isopropyl 2-Isopropylphenyl Ether is used in the preparation of potent subtype-selective retinoid x receptor (RXR) agonist.

REFERENCES

• Takamatsu, K. et al.: ChemMedChem, 3, 780 (2008)