-
Name
3-Piperidinone
- EINECS
- CAS No. 50717-82-3
- Article Data1
- CAS DataBase
- Density 1.001 g/cm3
- Solubility
- Melting Point
- Formula C5H9NO
- Boiling Point 179.092 °C at 760 mmHg
- Molecular Weight 99.1326
- Flash Point 87.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Piperidin-3-one;
- PSA 29.10000
- LogP 0.26770
3-Piperidinone 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
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