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| CAS No.: | 4056-73-9 |
|---|---|
| Name: | 2-ACETYL-1,3-CYCLOHEXANEDIONE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C8H10O3 |
| Molecular Weight: | 154.166 |
| Synonyms: | 2-Acetyl-1,3-cyclohexanedione;2-Acetyl-3-cyclohexane-1,3-dione; |
| Density: | 1.179 g/cm3 |
| Melting Point: | 20 °C(lit.) |
| Boiling Point: | 310.7 °C at 760 mmHg |
| Flash Point: | 132.5 °C |
| PSA: | 51.21000 |
| LogP: | 0.51370 |
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Specification
The 2-Acetyl-1,3-cyclohexanedione, with the CAS registry number 4056-73-9, is also known as 1,3-Cyclohexanedione, 2-acetyl-. It belongs to the product categories of C7 to C8; Carbonyl Compounds; Ketones. This chemical's molecular formula is C8H10O3 and molecular weight is 154.16. Its IUPAC name is called 2-acetylcyclohexane-1,3-dione. The product should be sealed and stored in cool and dry place.
Physical properties of 2-Acetyl-1,3-cyclohexanedione: (1)ACD/LogP: -0.76; (2)ACD/LogD (pH 5.5): -2.64; (3)ACD/LogD (pH 7.4): -3.24; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.48; (11)Molar Refractivity: 37.13 cm3; (12)Molar Volume: 130.6 cm3; (13)Surface Tension: 42.7 dyne/cm; (14)Density: 1.179 g/cm3; (15)Flash Point: 132.5 °C; (16)Enthalpy of Vaporization: 55.16 kJ/mol; (17)Boiling Point: 310.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000589 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid anhydride and cyclohexane-1,3-dione. This reaction will need reagent BaH2 and solvent tetrahydrofuran. The reaction time is 4 hours. The yield is about 93%.
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Uses of 2-Acetyl-1,3-cyclohexanedione: it can be used to produce 2-ethyl-cyclohexane-1,3-dione. This reaction will need reagent palladium/charcoal and aq.-ethanolic NaOH.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1C(=O)CCCC1=O
(2)InChI: InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h8H,2-4H2,1H3
(3)InChIKey: CHNXDYRMRBQOEF-UHFFFAOYSA-N