1-methylpiperidin-2-one

• ChemBase ID: 144763
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CN1CCCCC1=O
• Canonical SMILES: CN1CCCCC1=O
• InChI: InChI=1S/C6H11NO/c1-7-5-3-2-4-6(7)8/h2-5H2,1H3
• InChIKey: GGYVTHJIUNGKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-2-one
• IUPAC Traditional name: 2-piperidinone, 1-methyl-
• Synonyms: N-Methyl-2-piperidone; 1-Methyl-2-piperidone; N-甲基-2-哌啶酮; 1-甲基-2-哌啶酮

Database IDs

• CAS Number: 931-20-4
• EC Number: 213-231-9
• MDL Number: MFCD00006555
• Beilstein Number: 1708
• PubChem SID: 24897158; 24885857; 162238975
• PubChem CID: 13603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.088635124
• LogD (pH = 7.4): 0.08863543
• Log P: 0.08863543
• Molar Refractivity: 31.7556 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/12 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 0.997 g/mL at 25 °C(lit.); 1.029 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.482

Safety Information

• RTECS: TO0124000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - M73788

Packaging
10, 25 g in glass bottle