1-(3-methylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 150811
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CC1CCCN(C1)C(=O)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3
• InChIKey: XKFPNHDGLSYZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: piperidine, 1-acetyl-3-methyl-
• Synonyms: 1-(3-Methyl-1-piperidinyl)-ethanone; 1-Acetyl-3-pipecoline; 1-Acetyl-3-methylpiperidine; 1-乙酰基-3-甲基哌啶

Database IDs

• CAS Number: 4593-16-2
• EC Number: 224-983-2
• MDL Number: MFCD00015912
• PubChem SID: 24861276; 162244971
• PubChem CID: 107304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.63240135
• LogD (pH = 7.4): 0.6324027
• Log P: 0.6324028
• Molar Refractivity: 40.8729 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 239 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - 344729

Packaging
25, 100 g in glass bottle
Application
Reactant for: Regioselective amidyl radical cyclization1 Regioselective oxidation of cyclic amino compounds2