2,3-Heptanedione

The 2,3-Heptanedione, with the CAS registry number 96-04-8, is also known as Acetyl valeryl. Its EINECS number is 202-472-5. This chemical's molecular formula is C₇H₁₂O₂ and molecular weight is 128.17. What's more, its systematic name is Heptane-2,3-dione. It should be stored at cool temperatures.

Physical properties of 2,3-Heptanedione are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.09; (8)ACD/KOC (pH 7.4): 33.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 34.53 cm³; (15)Molar Volume: 138.3 cm³; (16)Polarizability: 13.69×10^-24 cm³; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.926 g/cm³; (19)Flash Point: 45 °C; (20)Enthalpy of Vaporization: 38.66 kJ/mol; (21)Boiling Point: 149.7 °C at 760 mmHg; (22)Vapour Pressure: 3.98 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-chloro-3-ethylsulfanyl-heptan-2-one at the temperature of 20 °C. This reaction will need reagents H₂O, Hg(OAc)₂ and solvent acetone with the reaction time of 2 hours. The yield is about 73%.

Uses of 2,3-Heptanedione: it can be used to produce (S)-2-hydroxy-3-heptanone at the temperature of 30 °C. It will need reagent Rhodococcus ruber DSM 44541 and solvent propan-2-ol with the reaction time of 48 hours. The yield is about 52%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(=O)C(=O)C
(2)InChI: InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
(3)InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N