piperidin-2-one

• ChemBase编号: 89576
• 分子式: C5H9NO
• 平均质量: 99.13106
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: piperidin-2-one
• IUPAC传统名: delta-valerolactam
• 别名: 2-哌啶酮; 2-氮己环酮; δ-戊内酰胺; 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

登记号

• CAS号: 675-20-7
• EC号: 211-622-9
• MDL号: MFCD00006037
• Beilstein号: 106434
• PubChem SID: 24900726; 24890016; 162076451
• PubChem CID: 12665
• Chemspider ID: 12144
• 维基百科标题: 2-Piperidinone

理论计算性质

• Acid pKa: 14.889231
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.13504067
• LogD (pH = 7.4): -0.13504064
• Log P: -0.13504063
• 摩尔折射率: 26.8589 cm^3
• 极化性: 10.429774 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 291 g/L in water
• 熔点: 33-36 °C; 35-39°C; 38 - 40°C; 38 - 40°C; 38-40 °C(lit.); 38-40°C
• 沸点: 255-257°C; 256 °C(lit.); 256°C; 81-82 °C/0.1 mmHg(lit.)
• 闪点: >113°C; 110°C (230°F) >; 113 °C; 147°C(296°F); 235.4 °F
• 密度: 1.073 g/cm^3
• 疏水性(logP): -0.414

安全信息

• 保存注意事项: Hygroscopic; Irritant
• RTECS编号: TO0110000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

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

详细说明

MP Biomedicals - 05216875

MP Biomedicals Rare Chemical collection

Sigma Aldrich - V209

包装
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.

参考文献

• 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).