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CAS No.: | 3777-70-6 |
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Name: | 2-Hexylfuran |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C10H16O |
Molecular Weight: | 152.236 |
Synonyms: | HEXYLFURAN, 2-N-;2-N-HEXYLFURAN;2-HEXYLFURAN;Furan, 2-hexyl- |
EINECS: | 223-235-2 |
Density: | 0.889g/cm3 |
Boiling Point: | 191.9 °C at 760 mmHg |
Flash Point: | 60.8 °C |
Transport Information: | UN1993 |
PSA: | 13.14000 |
LogP: | 3.40240 |
The 2-Hexylfuran, with CAS registry number 3777-70-6, has the systematic name of 2-hexylfuran. Besides this, it is also called 2-N-hexylfuran. And the chemical formula of this chemical is C10H16O. What's more, its EINECS is 223-235-2.
Physical properties of 2-Hexylfuran: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.5; (4)ACD/LogD (pH 7.4): 4.5; (5)ACD/BCF (pH 5.5): 1538.89; (6)ACD/BCF (pH 7.4): 1538.89; (7)ACD/KOC (pH 5.5): 6652.75; (8)ACD/KOC (pH 7.4): 6652.75; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 13.14 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 46.63 cm3; (15)Molar Volume: 171 cm3; (16)Polarizability: 18.48×10-24cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.889 g/cm3; (19)Flash Point: 60.8 °C; (20)Enthalpy of Vaporization: 41.05 kJ/mol; (21)Boiling Point: 191.9 °C at 760 mmHg; (22)Vapour Pressure: 0.701 mmHg at 25°C.
Preparation: this chemical can be prepared by dec-2-yn-4-one. This reaction will need reagents CuI, Et3N and solvent N,N-dimethyl-acetamide. The reaction time is 30 hour(s) with reaction temperature of 130 ℃. The yield is about 63%.
You can still convert the following datas into molecular structure:
(1)SMILES: o1c(ccc1)CCCCCC
(2)InChI: InChI=1/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
(3)InChIKey: XBLCAKKYMZVLPU-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
(5)Std. InChIKey: XBLCAKKYMZVLPU-UHFFFAOYSA-N