2-tert-butyl-6-[(dimethylamino)methyl]-4-methylphenol

• ChemBase ID: 43189
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(c(C(C)(C)C)cc(c1)C)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(C)cc(c1O)C(C)(C)C)C
• InChI: InChI=1S/C14H23NO/c1-10-7-11(9-15(5)6)13(16)12(8-10)14(2,3)4/h7-8,16H,9H2,1-6H3
• InChIKey: GNZOGLOOGZLFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-[(dimethylamino)methyl]-4-methylphenol
• IUPAC Traditional name: 2-tert-butyl-6-[(dimethylamino)methyl]-4-methylphenol
• Synonyms: 2-(tert-Butyl)-6-[(dimethylamino)methyl]-4-methylphenol; 2-(tert-Butyl)-6-[(dimethylamino)methyl]-4-methylbenzenol

Database IDs

• CAS Number: 4142-59-0
• MDL Number: MFCD08443981
• PubChem SID: 162047952
• PubChem CID: 20269255

CALCULATED PROPERTIES

• Acid pKa: 9.953119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38384464
• LogD (pH = 7.4): 1.8733443
• Log P: 3.1289563
• Molar Refractivity: 70.2887 cm^3
• Polarizability: 27.061626 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 49 °C; 46-49°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%