piperidin-2-one

• ChemBase ID: 89576
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N1CCCCC1=O
• Canonical SMILES: O=C1CCCCN1
• InChI: InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
• InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-2-one
• IUPAC Traditional name: delta-valerolactam
• Synonyms: δ-Valerolactam; Piperidin-2-one; 2-Piperidone; 2-Piperidinone; δ-Valerolactam; 2-Piperidone; delta-Valerolactam; delta-Valerolactam; delta-Valerolactam; 2-Azacyclohexan-1-one; Piperidin-2-one; α-PIPERIDONE; 2-哌啶酮; 2-氮己环酮; δ-戊内酰胺

Database IDs

• CAS Number: 675-20-7
• EC Number: 211-622-9
• MDL Number: MFCD00006037
• Beilstein Number: 106434
• PubChem SID: 24900726; 24890016; 162076451
• PubChem CID: 12665
• Chemspider ID: 12144
• Wikipedia Title: 2-Piperidinone

CALCULATED PROPERTIES

• Acid pKa: 14.889231
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13504067
• LogD (pH = 7.4): -0.13504064
• Log P: -0.13504063
• Molar Refractivity: 26.8589 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 291 g/L in water
• Melting Point: 33-36 °C; 35-39°C; 38 - 40°C; 38 - 40°C; 38-40 °C(lit.); 38-40°C
• Boiling Point: 255-257°C; 256 °C(lit.); 256°C; 81-82 °C/0.1 mmHg(lit.)
• Flash Point: >113°C; 110°C (230°F) >; 113 °C; 147°C(296°F); 235.4 °F
• Density: 1.073 g/cm^3
• Hydrophobicity(logP): -0.414

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: TO0110000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C5H9NO

DETAILS

MP Biomedicals - 05216875

MP Biomedicals Rare Chemical collection

Sigma Aldrich - V209

Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. V209.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• For reaction as a heterodienophile in cycloaddition with Danishefsky's diene, see: Tris(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionato)europium(III), 33541.
• Starting material for a new route to hexahydrojulolidines, using intramolecular 1,4-cycloaddition: J. Org. Chem., 58, 5041 (1993).