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CAS No.: | 5519-50-6 |
---|---|
Name: | 1-Methylpiperidin-3-one |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C6H11NO |
Molecular Weight: | 113.159 |
Synonyms: | 3-Piperidinone, 1-methyl-;1-Methyl-3-piperidinone; |
EINECS: | 825-673-5 |
Density: | 0.993 g/cm3 |
Boiling Point: | 165.058 °C at 760 mmHg |
Flash Point: | 49.207 °C |
PSA: | 20.31000 |
LogP: | 0.21900 |
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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