Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)

The Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-, with the CAS registry number 85213-22-5, is also known as 2-Acetyl-1-pyrroline. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C₆H₉NO and molecular weight is 111.14176. What's more, both its IUPAC name and systematic name are the same which is called 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone. It is isolated from rice and identified as the compound responsible for the flavor and aroma of scented rice after cooking. This chemical is an aroma compound and flavor that gives white bread, jasmine rice and basmati rice, the spice pandan (Pandanus amaryllifolius), and bread flowers (Vallaris glabra) their typical smell.

Physical properties about Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)- are: (1) ACD/LogP: -1.27; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.67; (4) ACD/LogD (pH 7.4): -1.28; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1.93; (8) ACD/KOC (pH 7.4): 4.76; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 29.43 Å²; (13) Index of Refraction: 1.531; (14) Molar Refractivity: 31.36 cm³; (15) Molar Volume: 101.3 cm³; (16) Surface Tension: 36.4 dyne/cm; (17) Density: 1.09 g/cm³; (18) Flash Point: 66.2 °C; (19) Enthalpy of Vaporization: 41.91 kJ/mol; (20) Boiling Point: 182.9 °C at 760 mmHg; (21) Vapour Pressure: 0.793 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C1=N/CCC1)C
(2) InChI: InChI=1/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
(3) InChIKey: DQBQWWSFRPLIAX-UHFFFAOYAG