ethyl 2-(piperidin-1-yl)acetate

• ChemBase ID: 57528
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CN1CCCCC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3
• InChIKey: LXZHLNWWDDNIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(piperidin-1-yl)acetate
• Synonyms: Piperidin-1-ylacetic acid ethyl ester; Ethyl 1-piperidineacetate; 1-[(Ethoxycarbonyl)methyl]piperidine; Ethyl (piperidin-1-yl)acetate; Ethyl piperidin-1-ylacetate; Piperidine-1-acetic acid ethyl ester; Ethyl piperidine-1-acetate; 1-哌啶乙酸乙酯

Database IDs

• CAS Number: 23853-10-3
• MDL Number: MFCD00134496
• Beilstein Number: 123142
• PubChem SID: 162062291; 24863628
• PubChem CID: 643466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.55520815
• LogD (pH = 7.4): 0.8546535
• Log P: 1.0212209
• Molar Refractivity: 47.7324 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-111 °C/25 mmHg(lit.); 109-111°C/25mm; 109-111°C/25mm
• Flash Point: 195.8 °F; 91 °C; 91°C; 91°C(195°F)
• Density: 0.984; 0.984 g/mL at 25 °C(lit.)
• Refractive Index: 1.4540; n20/D 1.453(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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%
• Empirical Formula (Hill Notation): C9H17NO2

DETAILS

Sigma Aldrich - 379395

Packaging
5, 25 mL in glass bottle
Application
Reactant for synthesis of: Nicotinic acid receptor agonists for treatment of dyslipidemia1 1-Alkylcyclanols with side chain functions2 Benzhydrylamides for pharmacochemical studies3Reactant for: Elimination reactions4 Hydrogenation of esters to alcohols5