| Specification: |
This chemical is called 1-(5,6,7,7a,8,9,10,11-Octahydro-4H-benzo[ef]heptalen-2-yl)ethanone, and it can also be named as ethanone, 1-(5,6,7,7a,8,9,10,11-octahydro-4H-benzo[ef]heptalen-2-yl)-. With the CAS number of 65875-07-2, its molecular formula is C17H22O. Usually, the molecular weight of 1-(5,6,7,7a,8,9,10,11-Octahydro-4H-benzo[ef]heptalen-2-yl)ethanone is 242.36.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.247; (4)ACD/LogD (pH 7.4): 4.247; (5)ACD/BCF (pH 5.5): 994.557; (6)ACD/BCF (pH 7.4): 994.557; (7)ACD/KOC (pH 5.5): 4867.47; (8)ACD/KOC (pH 7.4): 4867.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 74.321 cm3; (15)Molar Volume: 234.932 cm3; (16)Polarizability: 29.463×10-24cm3; (17)Surface Tension: 38.794 dyne/cm; (18)Density: 1.032 g/cm3; (19)Flash Point: 179.981 °C; (20)Enthalpy of Vaporization: 66.245 kJ/mol; (21)Boiling Point: 410.161 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1cc2c3c(c1)CCCCC3CCCC2
(2)InChI: InChI=1/C17H22O/c1-12(18)16-10-14-8-4-2-6-13-7-3-5-9-15(11-16)17(13)14/h10-11,13H,2-9H2,1H3
(3)InChIKey: QIPXCFRQLDJRKH-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C17H22O/c1-12(18)16-10-14-8-4-2-6-13-7-3-5-9-15(11-16)17(13)14/h10-11,13H,2-9H2,1H3
(5)Std. InChIKey: QIPXCFRQLDJRKH-UHFFFAOYSA-N
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