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Basic Information
CAS No.: 22020-87-7
Name: 5-Nitro-2-pentanone
Article Data: 37
Molecular Structure:
Molecular Structure of 22020-87-7 (5-Nitro-2-pentanone)
Formula: C5H9NO3
Molecular Weight: 131.131
Synonyms: 1-Acetyl-3-nitropropane;1-Nitro-4-pentanone;5-Nitro-2-pentanone;
Density: 1.084 g/cm3
Boiling Point: 231.7 °C at 760 mmHg
Flash Point: 105.4 °C
PSA: 62.89000
LogP: 1.15550
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Specification

The 5-Nitro-2-pentanone with the CAS number 22020-87-7 is also called 2-Pentanone, 5-nitro-. The systematic name is 5-nitropentan-2-one. Its molecular formula is C5H9NO3. The product category is Acetylgroup. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 5-Nitro-2-pentanone are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 62.89 Å2; (7)Index of Refraction: 1.43; (8)Molar Refractivity: 31.26 cm3; (9)Molar Volume: 120.9 cm3; (10)Polarizability: 12.39×10-24cm3; (11)Surface Tension: 35.2 dyne/cm; (12)Enthalpy of Vaporization: 46.84 kJ/mol; (13)Vapour Pressure: 0.0614 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of but-3-en-2-one and nitromethane. This reaction needs reagent KF/basic alumina and solvent tetrahydrofuran. The reaction time is 1.5 hours. The yield is 83%.

Uses: This chemical can prepare 5-nitro-pentan-2-ol. This reaction needs reagent sodium borate and aqueous methanol.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCCC(=O)C
(2)InChI: InChI=1/C5H9NO3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3
(3)InChIKey: MBFOTTCUUAIBDW-UHFFFAOYAB