2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol

• ChemBase ID: 108468
• Molecular Formular: C29H44O2
• Molecular Mass: 424.65846
• Monoisotopic Mass: 424.33413065
• SMILES: CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C
• Canonical SMILES: CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
• InChI: InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
• InChIKey: MDWVSAYEQPLWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phenol
• IUPAC Traditional name: ionox 220
• Synonyms: 4,4'-Dihydroxy-3,3',5,5'-tetra-tert-butyldiphenylmethane; 4,4'-Methylenebis(2,6-di-tert-butylphenol); 4,4′-Methylenebis(2,6-di-tert-butylphenol); 4,4'-METHYLENEBIS (2,6-di-tert-BUTYLPHENOL); 4,4'-亚甲基双(2,6-二叔丁基苯酚); 4,4′-亚甲基双(2,6-二叔丁基苯酚)

Database IDs

• CAS Number: 118-82-1
• EC Number: 204-279-1
• MDL Number: MFCD00008822
• Beilstein Number: 1916919
• PubChem SID: 24856793; 162095637
• PubChem CID: 8372

CALCULATED PROPERTIES

• Acid pKa: 11.086538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.638133
• LogD (pH = 7.4): 9.638045
• Log P: 9.638134
• Molar Refractivity: 134.4206 cm^3
• Polarizability: 52.111816 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-158°C; 155-159 °C(lit.)
• Boiling Point: 289 °C/40 mmHg(lit.); 289°C/40mm

Safety Information

• RTECS: SL9650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH2[C6H2[C(CH3)3]2OH]2

DETAILS

MP Biomedicals - 05207469

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 277924

Application
Antioxidant.
Packaging
100 g in poly bottle