3-ETHYL-2,4-PENTANEDIONE

The 3-Ethyl-2,4-pentanedione, with cas registry number 1540-34-7, belongs to the following product categories: (1)C7 to C8; (2)Carbonyl Compounds; (3)Ketones. Its systematic name and its IUPAC name are the same one, which is 3-ethylpentane-2,4-dione. Its refractive index is 1.442.

Physical properties about this chemical are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 4.96; (7)ACD/KOC (pH 5.5): 109.51; (8)ACD/KOC (pH 7.4): 109.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 34.49 cm³; (15)Molar Volume: 138.6 cm³; (16)Polarizability: 13.67×10^-24cm³; (17)Surface Tension: 27.6 dyne/cm; (18)Enthalpy of Vaporization: 41.22 kJ/mol; (19)Vapour Pressure: 1.12 mmHg at 25°C.

Preparation: this chemical can be prepared by iodoethane and pentane-2,4-dione. This reaction will need reagent NaH and solvent dimethylsulfoxide.

Uses of 3-Ethyl-2,4-pentanedione: it can be used to produce 2-(4-ethyl-3,5-dimethyl-pyrazol-1-yl)-6-methyl-benzothiazole. The yield is about 62%.

When you are using this chemical, please be cautious about it as the following:
The 3-Ethyl-2,4-pentanedione irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)C(C(=O)C)CC
(2)InChI: InChI=1/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
(3)InChIKey: GUARKOVVHJSMRW-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
(5)Std. InChIKey: GUARKOVVHJSMRW-UHFFFAOYSA-N