4-({3,5-bis[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl}methyl)-2,6-di-tert-butylphenol

• ChemBase ID: 146662
• Molecular Formular: C54H78O3
• Molecular Mass: 775.19532
• Monoisotopic Mass: 774.59509636
• SMILES: Cc1c(c(c(c(c1Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: CC(c1cc(Cc2c(C)c(Cc3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C)c(c(c2C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C)cc(c1O)C(C)(C)C)(C)C
• InChI: InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
• InChIKey: VSAWBBYYMBQKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3,5-bis[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl}methyl)-2,6-di-tert-butylphenol
• IUPAC Traditional name: ethanox 330
• Synonyms: 1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene; 1,3,5-三甲基-2,4,6-三(3,5-二叔丁基-4-羟基苄基)苯

Database IDs

• CAS Number: 1709-70-2
• EC Number: 216-971-0
• MDL Number: MFCD00026284
• PubChem SID: 24865854; 162240855
• PubChem CID: 74370

CALCULATED PROPERTIES

• Acid pKa: 10.905858
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 18.148533
• LogD (pH = 7.4): 18.1484
• Log P: 18.148533
• Molar Refractivity: 248.3313 cm^3
• Polarizability: 95.37459 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 248-250 °C(lit.)

Safety Information

• RTECS: DC3750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3)3C6[CH2C6H2[C(CH3)3]2OH]3

DETAILS

Sigma Aldrich - 413283

Packaging
100 g in poly bottle