2-Acetyl-1-ethylpyrrole

The Ethanone,1-(1-ethyl-1H-pyrrol-2-yl)-, with CAS registry number 39741-41-8, belongs to the following product categories: (1)Acetylgroup; (2)Flavor. It has the systematic name of 1-(1-ethyl-1H-pyrrol-2-yl)ethanone. This chemical should be stored in cool, dry place. And the main use of this chemical is flavouring essence for tobacco.

Physical properties of Ethanone,1-(1-ethyl-1H-pyrrol-2-yl)-: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.71; (6)ACD/BCF (pH 7.4): 4.71; (7)ACD/KOC (pH 5.5): 105.51; (8)ACD/KOC (pH 7.4): 105.51; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 22 Å²; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 41.29 cm³; (15)Molar Volume: 138.9 cm³; (16)Polarizability: 16.37×10^-24cm³; (17)Surface Tension: 33 dyne/cm; (18)Enthalpy of Vaporization: 45.56 kJ/mol; (19)Vapour Pressure: 0.121 mmHg at 25°C.

Preparation: this chemical can be prepared by Ethanone,1-(1-ethyl-1H-pyrrol-2-yl)-. This reaction will need reagents KOH, 18-crown-6 and solvent benzene. The reaction time is 2 hour(s). The yield is about 80%.

Uses of Ethanone,1-(1-ethyl-1H-pyrrol-2-yl)-: it can be used to produce 1-Ethyl-2-chloroacetylpyrrole. This reaction will need reagent benzyltrimethylammonium dichloroiodate and solvent tetrahydrofuran. The yield is about 85%.

When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(1-ethyl-1H-pyrrol-2-yl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cccn1CC)C
(2)InChI: InChI=1/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
(3)InChIKey: HQADRFRTIALOCB-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
(5)Std. InChIKey: HQADRFRTIALOCB-UHFFFAOYSA-N