2-TERT-BUTYLFURAN

The Furan,2-(1,1-dimethylethyl)-, with CAS registry number 7040-43-9, belongs to the following product categories: (1)Building Blocks; (2)Furans; (3)Heterocyclic Building Blocks. It has the systematic name of 2-tert-butylfuran. This chemical is flammable, so keep it away from sources of ignition.

Physical properties of Furan,2-(1,1-dimethylethyl)-: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 126.34; (6)ACD/BCF (pH 7.4): 126.34; (7)ACD/KOC (pH 5.5): 1111.47; (8)ACD/KOC (pH 7.4): 1111.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 13.14 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 36.93 cm³; (15)Molar Volume: 138.9 cm³; (16)Polarizability: 14.64×10^-24cm³; (17)Surface Tension: 24.5 dyne/cm; (18)Density: 0.893 g/cm³; (19)Flash Point: 31.8 °C; (20)Enthalpy of Vaporization: 36.84 kJ/mol; (21)Boiling Point: 147.3 °C at 760 mmHg; (22)Vapour Pressure: 5.64 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid 2-hydroxy-5,5-dimethyl-4-oxo-hexyl ester. The yield is about 82%.

Uses of Furan,2-(1,1-dimethylethyl)-: it can be used to produce 5,5-dimethyl-4-oxo-hex-2-enal. This reaction will need reagent urea^.H₂O₂ and solvent CH₂Cl₂. The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: o1c(ccc1)C(C)(C)C
(2)InChI: InChI=1/C8H12O/c1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3
(3)InChIKey: BGQBONSBNSNYIO-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H12O/c1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3
(5)Std. InChIKey: BGQBONSBNSNYIO-UHFFFAOYSA-N