2,6-di-tert-butylpyridine

• ChemBase ID: 79467
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: n1c(cccc1C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cccc(n1)C(C)(C)C)(C)C
• InChI: InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3
• InChIKey: UWKQJZCTQGMHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butylpyridine
• IUPAC Traditional name: 2,6-di-tert-butylpyridine
• Synonyms: 2,6-Di-tert-butylpyridine; Dibutylpyridine; 2,6-Di-tert-butylpyridine; 2,6-Bis(tert-butyl)pyridine; 2,6-di(tert-butyl)pyridine; 2,6-二叔丁基吡啶

Database IDs

• CAS Number: 585-48-8
• EC Number: 209-557-6
• MDL Number: MFCD00006306
• Beilstein Number: 125886
• PubChem SID: 24853137; 162044230
• PubChem CID: 68510
• Chemspider ID: 61785
• Wikipedia Title: 2,6-Di-tert-butylpyridine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3261676
• LogD (pH = 7.4): 4.612134
• Log P: 4.617387
• Molar Refractivity: 60.4889 cm^3
• Polarizability: 24.052975 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colourless liquid
• Melting Point: 2-4°C
• Boiling Point: 100-101 °C/23 mmHg(lit.); 100-101°C/23mm
• Flash Point: 159.8 °F; 71 °C; 72°C; 72.2 °C
• Density: 0.852; 0.852 g/mL at 25 °C(lit.); 0.885 g/cm^3
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 97%
• Empirical Formula (Hill Notation): C13H21N

DETAILS

Sigma Aldrich - 219584

Application
Commonly employed as a proton trap for living carbocationic polymerization.1
Used with cerric ammonium nitrate in the α-enolation of aldehydes leading to 1,4-dicarbonyl systems.
Packaging
1, 5, 25 g in glass bottle