1-propylpiperidin-4-one

• ChemBase ID: 92338
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CCC(=O)CC1)CCC
• Canonical SMILES: CCCN1CCC(=O)CC1
• InChI: InChI=1S/C8H15NO/c1-2-5-9-6-3-8(10)4-7-9/h2-7H2,1H3
• InChIKey: YGDZKYYCJUNORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperidin-4-one
• IUPAC Traditional name: 1-propylpiperidin-4-one
• Synonyms: 1-Propyl-4-piperidone; 1-n-Propyl-4-piperidone; 1-Propyl-4-piperidone; 4-Oxo-1-propylpiperidine; 1-Propylpiperidin-4-one; 1-丙基-4-哌啶酮; 1-正丙基-4-哌啶酮

Database IDs

• CAS Number: 23133-37-1
• EC Number: 245-444-8
• MDL Number: MFCD00010433
• PubChem SID: 24856891; 162079036
• PubChem CID: 90006

CALCULATED PROPERTIES

• Acid pKa: 17.8333
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.96415794
• LogD (pH = 7.4): 0.68355775
• Log P: 1.0524632
• Molar Refractivity: 41.7361 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56 °C/1 mmHg(lit.); 56°C/1mm; 56°C/1mm
• Flash Point: 168.8 °F; 75°C(168°F); 76 °C; 76°C
• Density: 0.936; 0.936 g/mL at 25 °C(lit.)
• Refractive Index: 1.4610; n20/D 1.461(lit.)
• Hydrophobicity(logP): 1.162

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - 279498

Packaging
100 g in glass bottle