1-octyl-1H-imidazole

• ChemBase ID: 152352
• Molecular Formular: C11H20N2
• Molecular Mass: 180.2899
• Monoisotopic Mass: 180.16264865
• SMILES: CCCCCCCCn1ccnc1
• Canonical SMILES: CCCCCCCCn1ccnc1
• InChI: InChI=1S/C11H20N2/c1-2-3-4-5-6-7-9-13-10-8-12-11-13/h8,10-11H,2-7,9H2,1H3
• InChIKey: KLMZKZJCMDOKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octyl-1H-imidazole
• IUPAC Traditional name: 1-octylimidazole
• Synonyms: 1-Octylimidazole; 1-辛基咪唑

Database IDs

• CAS Number: 21252-69-7
• MDL Number: MFCD00467256
• Beilstein Number: 122643
• PubChem SID: 162246497; 24886784
• PubChem CID: 161351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6477497
• LogD (pH = 7.4): 3.1119137
• Log P: 3.1806254
• Molar Refractivity: 56.1871 cm^3
• Polarizability: 21.806517 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.91 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.475

Safety Information

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

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C11H20N2

DETAILS

Sigma Aldrich - 75078

Other Notes
Ligand employed in the highly enantioselective epoxidation of olefins by Jacobsen′s catalyst1
Packaging
5 mL in glass bottle