ethyl 4-oxopiperidine-1-carboxylate

• ChemBase ID: 52580
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1CC(=O)CCN1C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
• InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-oxopiperidine-1-carboxylate
• Synonyms: Ethyl 4-oxopiperidine-1-carboxylate; 1-Ethoxycarbonyl-4-piperidone; N-Carbethoxy-4-piperidone 97%; N-Carbethoxy-4-piperidone; N-Carboethoxy-4-piperidone; Ethyl 4-oxo-1-piperidinecarboxylate; 1-Ethoxycarbonyl-4-piperidone; 1-Carbethoxy-4-piperidone; Ethyl 4-oxo-1-piperidinecarboxylate; 1-乙氧基羰基-4-哌啶酮; 1-乙氧基羰基-4-哌啶酮; N-乙氧甲酰基-4-哌啶酮; N-乙氧羰基-4-哌啶酮

Database IDs

• CAS Number: 29976-53-2
• EC Number: 249-984-5
• MDL Number: MFCD00006188
• Beilstein Number: 640967
• PubChem SID: 24849369; 24845339; 162057343
• PubChem CID: 34767

CALCULATED PROPERTIES

• Acid pKa: 18.64095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37612623
• LogD (pH = 7.4): 0.37612623
• Log P: 0.37612623
• Molar Refractivity: 43.1069 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98°C/1mm; 95-98°C/1mm
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Density: 1.135; 1.135 g/mL at 25 °C(lit.)
• Refractive Index: 1.4750; n20/D 1.475; n20/D 1.475(lit.)
• Hydrophobicity(logP): 0.808

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H13NO3

DETAILS

Sigma Aldrich - 153737

Packaging
10, 50 g in glass bottle