2,6-di-tert-butyl-4-ethylphenol

• ChemBase ID: 302106
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3
• InChIKey: BVUXDWXKPROUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-ethylphenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-ethylphenol
• Synonyms: 2,6-Di-tert-butyl-4-ethylphenol; 2,6-二-叔-丁基-4-乙基苯酚

Database IDs

• CAS Number: 4130-42-1
• EC Number: 223-945-2
• MDL Number: MFCD00017366
• Beilstein Number: 1875693

CALCULATED PROPERTIES

• Acid pKa: 11.565063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7177825
• LogD (pH = 7.4): 5.7177534
• Log P: 5.717783
• Molar Refractivity: 75.0129 cm^3
• Polarizability: 29.157043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Boiling Point: 272°C
• Flash Point: 105°C(221°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%