2,4,6-tri-tert-butylpyridine

• ChemBase ID: 148976
• Molecular Formular: C17H29N
• Molecular Mass: 247.41886
• Monoisotopic Mass: 247.22999993
• SMILES: CC(C)(C)c1cc(nc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(nc(c1)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C17H29N/c1-15(2,3)12-10-13(16(4,5)6)18-14(11-12)17(7,8)9/h10-11H,1-9H3
• InChIKey: IDOFMGSESVXXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tri-tert-butylpyridine
• IUPAC Traditional name: 2,4,6-tri-tert-butylpyridine
• Synonyms: 2,4,6-Tri-tert-butylpyridine; 2,4,6-三叔丁基吡啶

Database IDs

• CAS Number: 20336-15-6
• MDL Number: MFCD00027417
• Beilstein Number: 1620027
• PubChem SID: 162243146; 24854771
• PubChem CID: 140675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5704575
• LogD (pH = 7.4): 6.146267
• Log P: 6.1624427
• Molar Refractivity: 79.1548 cm^3
• Polarizability: 31.356224 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.)
• Boiling Point: 115-120 °C/20 mmHg(lit.)

Safety Information

• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C17H29N

DETAILS

Sigma Aldrich - 245976

Packaging
5 g in glass bottle