2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 151070
• Molecular Formular: C30H46O2
• Molecular Mass: 438.68504
• Monoisotopic Mass: 438.34978071
• SMILES: CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3
• InChIKey: DXCHWXWXYPEZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxyphenyl)ethyl]phenol
• Synonyms: 2,2′-Ethylidene-bis(4,6-di-tert-butylphenol); 2,2′-亚乙基双(4,6-二叔丁基酚)

Database IDs

• CAS Number: 35958-30-6
• EC Number: 252-816-3
• MDL Number: MFCD00075576
• Beilstein Number: 4720936
• PubChem SID: 162245229; 24863021
• PubChem CID: 118899

CALCULATED PROPERTIES

• Acid pKa: 9.30653
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.925086
• LogD (pH = 7.4): 9.919829
• Log P: 9.925154
• Molar Refractivity: 138.9692 cm^3
• Polarizability: 53.956036 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-164 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: CH3CH{C6H2[C(CH3)3]2OH}2

DETAILS

Sigma Aldrich - 372137

Application
Antioxidant
Packaging
250 g in glass bottle