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2-Heptyl-4-quinolone

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Name

2-Heptyl-4-quinolone

EINECS N/A
CAS No. 40522-46-1 Density 1.013 g/cm3
PSA 32.86000 LogP 4.04100
Solubility N/A Melting Point N/A
Formula C16H21NO Boiling Point 361.454 °C at 760 mmHg
Molecular Weight 243.349 Flash Point 124.896 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 40522-46-1 (2-Heptylquinoline-4(1H)-one) Hazard Symbols N/A
Synonyms

4(1H)-Quinolinone,2-heptyl-;

Article Data 21

2-Heptyl-4-quinolone Specification

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

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