3,5-DIMETHYL-4-HEPTANONE

The 4-Heptanone,3,5-dimethyl-, with CAS registry number 19549-84-9, has the systematic name of 3,5-dimethylheptan-4-one. This chemical is a kind of clear colourless liquid. This chemical is flammable, so keep it away from sources of ignition. And the chemical formula of this chemical is C₉H₁₈O. What's more, its EINECS is 243-150-4.

Physical properties of 4-Heptanone,3,5-dimethyl-: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.2; (6)ACD/BCF (pH 7.4): 62.2; (7)ACD/KOC (pH 5.5): 669.27; (8)ACD/KOC (pH 7.4): 669.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 43.69 cm³; (15)Molar Volume: 174.9 cm³; (16)Polarizability: 17.32×10^-24cm³; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 0.812 g/cm³; (19)Flash Point: 44.7 °C; (20)Enthalpy of Vaporization: 39.86 kJ/mol; (21)Boiling Point: 162 °C at 760 mmHg; (22)Vapour Pressure: 2.21 mmHg at 25°C.

Preparation: this chemical can be prepared by piperidine-1-carboxylic acid ethyl ester and sec-butyl-lithium. This reaction will need solvent diethyl ether. The yield is about 85%.

Uses of 4-Heptanone,3,5-dimethyl-: it can be used to produce 3,5-dibromo-3,5-dimethyl-heptan-4-one. This reaction will need reagents Br₂, aq. HBr.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(CC)C)C(C)CC
(2)InChI: InChI=1/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
(3)InChIKey: VZXXYILNWWRSGE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
(5)Std. InChIKey: VZXXYILNWWRSGE-UHFFFAOYSA-N