4-methoxy-2,6-bis[2-(2H3)methyl(2H6)propan-2-yl]phenol

• ChemBase ID: 163210
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: c1(cc(cc(c1O)C(C)(C)C)OC)C(C)(C)C
• Canonical SMILES: COc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
• InChIKey: SLUKQUGVTITNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,6-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]phenol
• IUPAC Traditional name: 4-methoxy-2,6-bis[2-(^2H₃)methyl(^2H₆)propan-2-yl]phenol
• Synonyms: 2,6-Di-(tert-butyl-d9)-4-methoxyphenol; Dibutylated Hydroxyanisole-d18

Database IDs

• CAS Number: 1185162-50-8
• PubChem SID: 162257345
• PubChem CID: 45038496

CALCULATED PROPERTIES

• Acid pKa: 11.211911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.602121
• LogD (pH = 7.4): 4.602055
• Log P: 4.602122
• Molar Refractivity: 71.8339 cm^3
• Polarizability: 28.040712 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Ether; Propylene Glycol,
• Apperance: Waxy Solid
• Melting Point: 48-55°C

DETAILS

Toronto Research Chemicals - B690372

Antioxidant and preservative for foods, cosmetics, pharmaceuticals; also rubber and petrolium products.

REFERENCES

• Lehman, A.J., et al.: Adv. Foods Res., 3, 197 (1951)
• Verhagen, H., et al.: Chem. Biol. Interact., 80, 109 (1951)
• Williams, G.M., et al.: Food Chem. Toxicol., 37, 1027 (1951)