Name: 3-Piperidinone
SKU: 50717-82-3

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Basic Information

Molecular Structure:
CAS No.:	50717-82-3
Name:	3-Piperidinone
Article Data:	1

Formula:	C₅H₉NO
Molecular Weight:	99.1326
Synonyms:	Piperidin-3-one;
Density:	1.001 g/cm³
Boiling Point:	179.092 °C at 760 mmHg
Flash Point:	87.2 °C
PSA:	29.10000
LogP:	0.26770

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Specification

With the CAS registry number 50717-82-3, the IUPAC name of 3-Piperidinone is piperidin-3-one. The product's category is Piperidine. In addition, its molecular formula is C₅H₉NO and molecular weight is 99.13.

The other characteristics of 3-Piperidinone can be summarized as: (1)ACD/LogP: -0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 2; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 29.1 Å²; (11)Index of Refraction: 1.449; (12)Molar Refractivity: 26.537 cm³; (13)Molar Volume: 98.985 cm³; (14)Polarizability: 10.52×10^-24cm³; (15)Surface Tension: 31.254 dyne/cm; (16)Density: 1.001 g/cm³; (17)Flash Point: 87.2 °C; (18)Enthalpy of Vaporization: 41.537 kJ/mol; (19)Boiling Point: 179.092 °C at 760 mmHg; (20)Vapour Pressure: 0.958 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1CNCCC1
(2)InChI: InChI=1/C5H9NO/c7-5-2-1-3-6-4-5/h6H,1-4H2
(3)InChIKey: USISRUCGEISZIB-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C5H9NO/c7-5-2-1-3-6-4-5/h6H,1-4H2
(5)Std. InChIKey: USISRUCGEISZIB-UHFFFAOYSA-N