2,2,6,6-tetramethylpiperidin-4-one

• ChemBase ID: 79590
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1C(CC(=O)CC1(C)C)(C)C
• Canonical SMILES: O=C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
• InChIKey: JWUXJYZVKZKLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethylpiperidin-4-one
• IUPAC Traditional name: triacetone amine
• Synonyms: 2,2,6,6-Tetramethyl-4-piperidone monohydrate; 2,2,6,6-Tetramethylpiperidin-4-one; 2,2,6,6-tetramethyltetrahydro-4(1H)-pyridinone; Triacetoneamine; 2,2,6,6-Tetramethyl-4-piperidone; 2,2,6,6-TETRAMETHYL-4-PIPERIDONE; Triacetone amine; Triacetone amine; 2,2,6,6-Tetramethyl-4-piperidinone; Triacetonamine; 4-Oxo-2,2,6,6-tetramethylpiperidine; Odoratine; TEMP; Triacetonamin; Triacetonamine; Vincubina; Vincubine; NSC 16579; 2,2,6,6-Tetramethyl-4-piperidinone; 2,2,6,6-四甲基-4-哌啶酮 一水合物; 三丙酮胺; 2,2,6,6-四甲基-4-哌啶酮

Database IDs

• CAS Number: 10581-38-1; 826-36-8
• EC Number: 212-554-2
• MDL Number: MFCD00149393; MFCD00005975
• PubChem SID: 162044353; 24869511
• PubChem CID: 13220
• CHEMBL: 117614
• Chemspider ID: 12665
• Wikipedia Title: Triacetone_amine

CALCULATED PROPERTIES

• Acid pKa: 18.60688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6197476
• LogD (pH = 7.4): 0.0537823
• Log P: 1.1843883
• Molar Refractivity: 45.2828 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Moderate in water; Most organic solvents
• Apperance: Colorless low-melting solid; Light Brown Low Melting Solid; Powder
• Melting Point: 33-35°C; 34-38 °C(lit.); 34-38°C; 43 °C; 63-61°C
• Boiling Point: 102-105 °C/18 mmHg(lit.); 105-105°C/18mm; 205 °C
• Flash Point: 163.4 °F; 164 °F; 73 °C; 73°C
• Density: ? g/cm^3

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful
• RTECS: TO0127900
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• Main Hazard: flammable
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C9H17NO

DETAILS

MP Biomedicals - 05220857

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 459119

Packaging
100, 500 g in glass bottle