ethyl 1-methylpiperidine-2-carboxylate

• ChemBase ID: 122897
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)OCC)CCCC1)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h8H,3-7H2,1-2H3
• InChIKey: ZICBNHLULHJETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylpiperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-methylpiperidine-2-carboxylate
• Synonyms: ethyl 1-methylpiperidine-2-carboxylate; Ethyl 1-methyl-2-piperidinecarboxylate; Ethyl 1-methylpipecolinate; 1-甲基-2-哌啶甲酸乙酯; N-甲基六氢吡啶酸乙酯

Database IDs

• CAS Number: 30727-18-5
• EC Number: 250-311-2
• MDL Number: MFCD00006492
• PubChem SID: 162217250; 24851882
• PubChem CID: 566742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37360716
• LogD (pH = 7.4): 1.0563163
• Log P: 1.2331772
• Molar Refractivity: 47.4777 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-96 °C/11 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H17NO2