2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol

• ChemBase ID: 147834
• Molecular Formular: C23H32O2
• Molecular Mass: 340.49898
• Monoisotopic Mass: 340.24023026
• SMILES: Cc1cc(c(c(c1)C(C)(C)C)O)Cc1cc(cc(c1O)C(C)(C)C)C
• Canonical SMILES: Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
• InChIKey: KGRVJHAUYBGFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
• IUPAC Traditional name: cyanox 2246
• Synonyms: 2,2′-Methylenebis(6-tert-butyl-4-methylphenol); 6,6'-Methylenebis(2-(tert-butyl)-4-methylphenol); 2,2′-亚甲基双(6-叔丁基-4-甲基苯酚)

Database IDs

• CAS Number: 119-47-1
• EC Number: 204-327-1
• MDL Number: MFCD00043641
• PubChem SID: 162242017; 24865552
• PubChem CID: 8398

CALCULATED PROPERTIES

• Acid pKa: 9.221236
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.5747824
• LogD (pH = 7.4): 7.568393
• Log P: 7.5748644
• Molar Refractivity: 107.1712 cm^3
• Polarizability: 41.038345 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 123-127 °C(lit.)

Safety Information

• RTECS: PA3500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Linear Formula: CH2[C6H2[C(CH3)3](CH3)OH]2

DETAILS

Sigma Aldrich - 413135

Application
Antioxidant
Packaging
100, 500 g in poly bottle