2,4-bis[2-(2H3)methyl(2H6)propan-2-yl]phenol

• ChemBase ID: 167012
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
• InChIKey: ICKWICRCANNIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]phenol
• IUPAC Traditional name: 2,4-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]phenol
• Synonyms: 2,4-Bis(1,1-dimethylethyl-d9)phenol; 2,4-Bis(tert-butyl-d9)phenol; 2,4-Di-tert-(butyl-d9)hydroxybenzene; Agidol 10-d9; NSC 174502-d9; 2,4-Di-tert-butylphenol-d18

Database IDs

• PubChem SID: 162261145
• PubChem CID: 71315956

CALCULATED PROPERTIES

• Acid pKa: 10.867039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7597914
• LogD (pH = 7.4): 4.7596455
• Log P: 4.759793
• Molar Refractivity: 65.3707 cm^3
• Polarizability: 25.549904 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D429477

Labelled 2,4-Di-tert-butylphenol (D429475). A chemical constituent of volatile oils from Catunaregam spinosa fruits.

REFERENCES

• Ajlouni, S., et al.: Food Flavors, 1865 (1971)
• Mau, J., et al.: J. Agric. Food Chem., 45, 4726 (1971)
• amaguchi, S., et al.: J. Food Sci., 36, 846 (1971)