2,4,6-tri-tert-butylphenol

• ChemBase ID: 111428
• Molecular Formular: C18H30O
• Molecular Mass: 262.4302
• Monoisotopic Mass: 262.22966558
• SMILES: CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
• InChIKey: PFEFOYRSMXVNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tri-tert-butylphenol
• IUPAC Traditional name: 2,4,6-tri(tert-butyl)phenol
• Synonyms: 2,4,6-Tri-tert-butylphenol; 2,4,6-TRI-tert-BUTYLPHENOL; 2,4,6-三叔丁基苯酚

Database IDs

• CAS Number: 732-26-3
• EC Number: 211-989-5
• MDL Number: MFCD00008821
• Beilstein Number: 1913256
• PubChem SID: 24900239; 162096731
• PubChem CID: 12902

CALCULATED PROPERTIES

• Acid pKa: 11.491852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.3048487
• LogD (pH = 7.4): 6.3048143
• Log P: 6.304849
• Molar Refractivity: 84.0366 cm^3
• Polarizability: 32.84876 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-130 °C(lit.)
• Boiling Point: 277 °C(lit.)
• Flash Point: 130 °C; 266 °F

Safety Information

• RTECS: SN3570000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53; R:22
• Safety Statements: 61; S:36/37/39
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: [(CH3)3C]3C6H2OH

DETAILS

Sigma Aldrich - T49409

Packaging
100 g in glass bottle