3-tert-butyl-4-(2H3)methoxyphenol

• ChemBase ID: 163499
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1cc(cc(c1OC)C(C)(C)C)O
• Canonical SMILES: COc1ccc(cc1C(C)(C)C)O
• InChI: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3
• InChIKey: IMOYOUMVYICGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-(^2H₃)methoxyphenol
• IUPAC Traditional name: 3-tert-butyl-4-(^2H₃)methoxyphenol
• Synonyms: 3-(1,1-Dimethylethyl)-4-methoxyphenol; 2-(1,1-Dimethylethyl)-4-hydroxyanisole; 2-tert-Butyl-4-hydroxyanisole; 2-tert-Butyl-p-hydroxyanisole; 3-tert-Butyl-4-methoxyphenol; 4-Methoxy-3-(1,1-dimethylethyl)phenol; 4-Methoxy-3-tert-butylphenol; tert-Butyl-3-methoxy-4-phenol; 2-tert-Butyl-4-hydroxyanisole-d3

Database IDs

• PubChem SID: 162257634
• PubChem CID: 12422206

CALCULATED PROPERTIES

• Acid pKa: 10.01
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0570521
• LogD (pH = 7.4): 3.0560064
• Log P: 3.0570655
• Molar Refractivity: 53.168 cm^3
• Polarizability: 20.738312 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B699302

Labelled 2-tert-Butyl-4-hydroxyanisole (B699300). 2-tert-Butyl-4-hydroxyanisole shows insecticidal activity.

REFERENCES

• Newberne, P., et al.: Food Technol., 54, 66 (2000)
• Passone, M., et al.: Food Control, 19, 364 (2000)