N-ACETOACETYLMORPHOLINE

The 1,3-Butanedione,1-(4-morpholinyl)-, with the CAS registry number 16695-54-8, is also known as N-Acetoacetylmorpholine. Its EINECS number is 240-742-4. This chemical's molecular formula is C₈H₁₃NO₃ and molecular weight is 171.19. What's more, its systematic name is 1-(Morpholin-4-yl)butane-1,3-dione. 

Physical properties of 1,3-Butanedione,1-(4-morpholinyl)- are: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.84; (8)ACD/KOC (pH 7.4): 11.84; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 42.11 cm³; (15)Molar Volume: 149.9 cm³; (16)Polarizability: 16.69×10^-24 cm³; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.141 g/cm³; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 57.33 kJ/mol; (21)Boiling Point: 330.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000163 mmHg at 25°C.

Preparation: this chemical can be prepared by morpholine and acetoacetic acid methyl ester by heating. This reaction will need reagent DMAP and solvent toluene with the reaction time of 20 hours. The yield is about 92%.

Uses of 1,3-Butanedione,1-(4-morpholinyl)-: it can be used to produce 1,4-di-morpholin-4-yl-4-thioxo-butan-1-one at the temperature of 110 °C. It will need reagent S₈ with the reaction time of 2 hours. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)N1CCOCC1
(2)InChI: InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3
(3)InChIKey: RKPILPRSNWEZJV-UHFFFAOYSA-N