1-(2,2-diethoxyethyl)piperidine

• ChemBase ID: 139956
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: CCOC(CN1CCCCC1)OCC
• Canonical SMILES: CCOC(CN1CCCCC1)OCC
• InChI: InChI=1S/C11H23NO2/c1-3-13-11(14-4-2)10-12-8-6-5-7-9-12/h11H,3-10H2,1-2H3
• InChIKey: VSHHRRNJQBETGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)piperidine
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)piperidine
• Synonyms: 1-(2,2-Diethoxyethyl)piperidine; 1-Piperidineacetaldehyde diethyl acetal; 1-(2,2-二乙氧基乙基)哌啶; 1-哌啶乙醛二乙基缩醛

Database IDs

• CAS Number: 3616-58-8
• EC Number: 222-802-1
• MDL Number: MFCD00006505
• PubChem SID: 162234202; 24898560
• PubChem CID: 77165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.07647
• LogD (pH = 7.4): 0.61184037
• Log P: 1.9860785
• Molar Refractivity: 58.4519 cm^3
• Polarizability: 23.170424 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-221 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.915 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• RTECS: TM3505000
• 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

Product Information

• Empirical Formula (Hill Notation): C11H23NO2

DETAILS

Sigma Aldrich - P46202

Packaging
25 g in glass bottle
Application
Reactant for:
• Ethylene trimerisation1
• Synthesis of aryl-substituted piperidines by superacid activation of piperidones2
• Studies involving elimination reactions3