2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol

• ChemBase ID: 108475
• Molecular Formular: C25H36O2
• Molecular Mass: 368.55214
• Monoisotopic Mass: 368.27153039
• SMILES: CCc1cc(c(O)c(Cc2c(O)c(cc(CC)c2)C(C)(C)C)c1)C(C)(C)C
• Canonical SMILES: CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
• InChIKey: GPNYZBKIGXGYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol
• IUPAC Traditional name: 2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol
• Synonyms: 2,2′-Methylenebis(6-tert-butyl-4-ethylphenol); 2,2'-METHYLENEBIS(4-ETHYL-6-tert-BUTYLPHENOL); 2,2′-亚甲基双(6-叔丁基-4-乙基苯酚)

Database IDs

• CAS Number: 88-24-4
• EC Number: 201-814-0
• MDL Number: MFCD00026296
• PubChem SID: 162095638; 24865842
• PubChem CID: 6928

CALCULATED PROPERTIES

• Acid pKa: 9.183985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.463912
• LogD (pH = 7.4): 8.456956
• Log P: 8.464002
• Molar Refractivity: 116.3732 cm^3
• Polarizability: 44.729023 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 119-122 °C(lit.)

Safety Information

• RTECS: SL9800000
• 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

• Linear Formula: CH2[C6H2[C(CH3)3](C2H5)OH]2

DETAILS

MP Biomedicals - 05207492

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 413143

Application
Antioxidant
Packaging
100 g in glass bottle