TRANS-2,2-DIMETHYL-3-HEPTENE

The 3-Heptene, 2, 2-dimethyl-, (3E)-, with the CAS registry number 19550-75-5, is also known as (3E)-2, 2-Dimethylhept-3-ene. Its EINECS registry number is 243-156-7. This chemical's molecular formula is C₉H₁₈ and molecular weight is 126.24. What's more, its IUPAC name is (E)-2, 2-Dimethylhept-3-ene.

Physical properties about 3-Heptene, 2, 2-dimethyl-, (3E)- are: (1)ACD/LogP: 4.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.65; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 2026.26; (6)ACD/BCF (pH 7.4): 2026.26; (7)ACD/KOC (pH 5.5): 8100.82; (8)ACD/KOC (pH 7.4): 8100.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 43.76 cm³; (15)Molar Volume: 170.7 cm³; (16)Polarizability: 17.35×10^-24 cm³; (17)Surface Tension: 22.6 dyne/cm; (18)Density: 0.739 g/cm³; (19)Flash Point: 24.4 °C; (20)Enthalpy of Vaporization: 35.71 kJ/mol; (21)Boiling Point: 135 °C at 760 mmHg; (22)Vapour Pressure: 9.73 mmHg at 25 °C.

Preparation of 3-Heptene, 2, 2-dimethyl-, (3E)-: this chemical is prepared by reaction of 2, 2-Dimethyl-propionaldehyde with 1, 1-Diiodo-butane. The reaction needs reagent CrCl₂•DMF and solvent Tetrahydrofuran. The reaction time is 1 hour with reaction temperature of 25 °C. The yield is about 96 % Chromat.

Uses of 3-Heptene, 2, 2-dimethyl-, (3E)-: it is used to produce other chemicals. For example, it is used to produce 2-tert-Butyl-3-propyl-oxirane. This reaction needs reagents Bis(trimethylsilyl) peroxide; ReO₃; H₂O. Meanwhile, it needs solvent CH₂Cl₂. The reaction time is 4 hours with reaction temperature of 20 °C. The yield is about 70 %.

You can still convert the following datas into molecular structure:
(1) SMILES: C(=C/CCC)\C(C)(C)C
(2) InChI: InChI=1/C9H18/c1-5-6-7-8-9(2,3)4/h7-8H,5-6H2,1-4H3/b8-7+
(3) InChIKey: BQOCYCICSYUPRF-BQYQJAHWBD