2-(prop-1-en-2-yl)-6-(propan-2-yl)phenol

• ChemBase ID: 171849
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: c1c(c(c(cc1)C(=C)C)O)C(C)C
• Canonical SMILES: CC(c1cccc(c1O)C(=C)C)C
• InChI: InChI=1S/C12H16O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-7,9,13H,1H2,2-4H3
• InChIKey: GJROCIUTKTZPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-1-en-2-yl)-6-(propan-2-yl)phenol
• IUPAC Traditional name: 2-isopropyl-6-(prop-1-en-2-yl)phenol
• Synonyms: 2-(1-Methylethenyl)-6-(1-methylethyl)phenol; 2-Isopropenyl-6-isopropylphenol

Database IDs

• CAS Number: 74926-89-9
• PubChem SID: 164227759
• PubChem CID: 19710759

CALCULATED PROPERTIES

• Acid pKa: 9.832492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9507663
• LogD (pH = 7.4): 3.9491942
• Log P: 3.9507864
• Molar Refractivity: 56.198 cm^3
• Polarizability: 21.778093 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I822850

2-Isopropenyl-6-isopropylphenol is an alkylphenol derivative with anesthetic activity.

REFERENCES

• James, R. et al.: J. Med. Chem., 23, 1350 (1980)