1-ethylpiperidin-4-one

• ChemBase ID: 78340
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CCC(=O)CC1)CC
• Canonical SMILES: CCN1CCC(=O)CC1
• InChI: InChI=1S/C7H13NO/c1-2-8-5-3-7(9)4-6-8/h2-6H2,1H3
• InChIKey: BDVKAMAALQXGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylpiperidin-4-one
• IUPAC Traditional name: 1-ethylpiperidin-4-one
• Synonyms: 1-ethylpiperidin-4-one; 1-Ethylpiperidin-4-one 98%; 1-Ethyl-4-piperidone; 1-乙基-4-哌啶酮

Database IDs

• CAS Number: 3612-18-8
• EC Number: 222-781-9
• MDL Number: MFCD00013356
• Beilstein Number: 107533
• PubChem SID: 24869782; 162043109; 24856892
• PubChem CID: 77159

CALCULATED PROPERTIES

• Acid pKa: 17.857544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2546868
• LogD (pH = 7.4): 0.28234893
• Log P: 0.5299407
• Molar Refractivity: 37.2121 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-48 °C/1 mmHg(lit.); 46-48°C/1mm; 46-48°C/1mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(156°F)
• Density: 0.944; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; n20/D 1.464(lit.); n20/D 1.465

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: 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)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H13NO

DETAILS

Sigma Aldrich - 279501

Packaging
25, 100 g in glass bottle