Basic information
- Name:
1-methylpiperidin-3-one
- CAS No.:
5519-50-6
- Molecular Structure:
- Formula:
- C6H11NO
- Molecular Weight:
- 113.1576
- Synonyms:
- 3-Piperidinone, 1-methyl-;1-Methyl-3-piperidinone;
- Density:
- 0.993 g/cm3
- Boiling Point:
- 165.058 °C at 760 mmHg
- Flash Point:
- 49.207 °C
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Specification
The 1-methylpiperidin-3-one, with the CAS registry number 5519-50-6, is also called 1-Methyl-3-piperidinone. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H11NO.
The characteristics of 1-methylpiperidin-3-one are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 10.793; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 20.31 Å2; (10)Index of Refraction: 1.464; (11)Molar Refractivity: 31.464 cm3; (12)Molar Volume: 114.006 cm3; (13)Polarizability: 12.473×10-24cm3; (14)Surface Tension: 32.487 dyne/cm; (15)Density: 0.993 g/cm3; (16)Flash Point: 49.207 °C; (17)Enthalpy of Vaporization: 40.156 kJ/mol; (18)Boiling Point: 165.058 °C at 760 mmHg; (19)Vapour Pressure: 1.908 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CN1CCCC(=O)C1
(2)InChI: InChI=1/C6H11NO/c1-7-4-2-3-6(8)5-7/h2-5H2,1H3
(3)InChIKey: SIKTVUHUQZNEPY-UHFFFAOYAR
