3-Hepten-2-one

The 3-Hepten-2-one, with the CAS registry number of 1119-44-4, is also known as Methyl pentenyl ketone. Its EINECS registry number is 214-278-8. This chemical's molecular formula is C₇H₁₂O and molecular weight is 112.17. What's more, its systematic name is Hept-3-en-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant. Besides, this chemical is flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.

Physical properties about 3-Hepten-2-one are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 17.07 Å²; (9)Index of Refraction: 1.426; (10)Molar Refractivity: 34.56 cm³; (11)Molar Volume: 134.8 cm³; (12)Surface Tension: 25.4 dyne/cm; (13)Density: 0.832 g/cm³; (14)Flash Point: 52.2 °C; (15)Enthalpy of Vaporization: 39.45 kJ/mol; (16)Boiling Point: 157.8 °C at 760 mmHg; (17)Vapour Pressure: 2.7 mmHg at 25 °C.

Preparation of 3-Hepten-2-one: this chemical is prepared by 3-Iodo-heptan-2-one. The reaction needs solvent Hexane. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 53 %.

Uses of 3-Hepten-2-one: 1.) it can be used as perfume for food; 2.) it is used to produce other chemicals. For example, it is used to produce Heptan-2-one. This reaction needs reagents Cyclohexane and AlBr₃. Meanwhile, it can use various solvents. The reaction time is 40 hours with reaction temperature of 20 °C. The yield is about 70 %.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)C=CCCC
(2) InChI: InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3
(3) InChIKey: JHHZQADGLDKIPM-UHFFFAOYAZ