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CAS No.: | 40522-46-1 |
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Name: | 2-Heptylquinoline-4(1H)-one |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C16H21NO |
Molecular Weight: | 243.349 |
Synonyms: | 4(1H)-Quinolinone,2-heptyl-; |
Density: | 1.013 g/cm3 |
Boiling Point: | 361.454 °C at 760 mmHg |
Flash Point: | 124.896 °C |
PSA: | 32.86000 |
LogP: | 4.04100 |
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The 2-Heptyl-4-quinolone, with cas registry number 40522-46-1, has the systematic name of 2-heptylquinolin-4(1H)-one. Besides this, it is also called 4(1H)-quinolinone, 2-heptyl-.
Physical properties about this chemical are: (1)ACD/LogP: 4.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.108; (4)ACD/LogD (pH 7.4): 4.108; (5)ACD/BCF (pH 5.5): 779.465; (6)ACD/BCF (pH 7.4): 779.994; (7)ACD/KOC (pH 5.5): 4087.563; (8)ACD/KOC (pH 7.4): 4090.336; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 73.996 cm3; (15)Molar Volume: 240.185 cm3; (16)Polarizability: 29.334×10-24cm3; (17)Surface Tension: 36.493 dyne/cm; (18)Enthalpy of Vaporization: 60.729 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCc1cc(=O)c2ccccc2[nH]1
(2)InChI: InChI=1/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
(3)InChIKey: UYRHHBXYXSYGHA-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
(5)Std. InChIKey: UYRHHBXYXSYGHA-UHFFFAOYSA-N