4-(butan-2-yl)-2,6-di-tert-butylphenol

• ChemBase ID: 150630
• Molecular Formular: C18H30O
• Molecular Mass: 262.4302
• Monoisotopic Mass: 262.22966558
• SMILES: CCC(C)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: CCC(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
• InChI: InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3
• InChIKey: BFZOTKYPSZSDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-2,6-di-tert-butylphenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(sec-butyl)phenol
• Synonyms: 4-sec-Butyl-2,6-di-tert-butylphenol; 4-仲丁基-2,6-二叔丁基苯酚

Database IDs

• CAS Number: 17540-75-9
• EC Number: 241-533-0
• MDL Number: MFCD00075575
• PubChem SID: 162244791; 24863019
• PubChem CID: 86583

CALCULATED PROPERTIES

• Acid pKa: 11.517035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.4493704
• LogD (pH = 7.4): 6.449338
• Log P: 6.449371
• Molar Refractivity: 84.1625 cm^3
• Polarizability: 32.84943 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 25 °C(lit.)
• Boiling Point: 141-142 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.902 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Purity: 96%
• Linear Formula: C2H5CH(CH3)C6H2[C(CH3)3]2OH

DETAILS

Sigma Aldrich - 372110

Packaging
1 L in glass bottle