3-(2-methylpropyl)pyridine

• ChemBase ID: 295783
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CC(C)Cc1cccnc1
• Canonical SMILES: CC(Cc1cccnc1)C
• InChI: InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3
• InChIKey: DEGXTCKEZCCZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)pyridine
• IUPAC Traditional name: 3-(2-methylpropyl)pyridine
• Synonyms: 3-(2-Methylpropyl)pyridine; 3-Isobutylpyridine; 3-异丁基吡啶

Database IDs

• CAS Number: 14159-61-6
• EC Number: 238-003-6
• MDL Number: MFCD02683082
• PubChem SID: 180681314
• PubChem CID: 61715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1664188
• LogD (pH = 7.4): 2.4397032
• Log P: 2.445151
• Molar Refractivity: 42.6929 cm^3
• Polarizability: 16.748188 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.909

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%