2-tert-butyl-4,6-dimethylphenol

• ChemBase ID: 85720
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: Oc1c(cc(cc1C)C)C(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3
• InChIKey: OPLCSTZDXXUYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4,6-dimethylphenol
• IUPAC Traditional name: 2-tert-butyl-4,6-dimethylphenol
• Synonyms: 2-tert-butyl-4,6-dimethylphenol; 2,4-dimethyl-6-tert-butylphenol; 6-tert-butyl-2,4-dimethylphenol; 2-(tert-butyl)-4,6-dimethylphenol; 2-tert-butyl-4,6-dimethyl phenol; 6-t-butyl-2,4-xylenol; 2-(1,1-dimethylethyl)-4,6-dimethyl-phenol; 2,4-Dimethyl-6-tert-butylphenol; 6-tert-BUTYL-2,4-DIMETHYLPHENOL; 2-(tert-butyl)-4,6-dimethylphenol; 6-(tert-Butyl)-2,4-xylenol; 5-(tert-Butyl)-4-hydroxy-m-xylene; 2-(tert-Butyl)-4,6-dimethylphenol 97+%

Database IDs

• CAS Number: 1879-09-0
• EC Number: 217-533-1
• MDL Number: MFCD00002234
• PubChem SID: 162072836
• PubChem CID: 15884
• Chemspider ID: 15097
• Wikipedia Title: 2,4-Dimethyl-6-tert-butylphenol

CALCULATED PROPERTIES

• Acid pKa: 11.336337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.241579
• LogD (pH = 7.4): 4.2415295
• Log P: 4.2415795
• Molar Refractivity: 56.7872 cm^3
• Polarizability: 21.774225 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-23 °C; 22-23°C
• Boiling Point: 248-249 °C; 249°C/760mm
• Density: 0.960

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS: ZE6825000

Product Information

• Purity: TECH

DETAILS

MP Biomedicals - 05210824

MP Biomedicals Rare Chemical collection