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| CAS No.: | 874-23-7 |
|---|---|
| Name: | 2-Acetylcyclohexanone |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| Synonyms: | 2-Acetyl-1-cyclohexanone;2-Acetylcyclohexanone;NSC 7713;a-Acetylcyclohexanone; |
| EINECS: | 212-858-5 |
| Density: | 1.13 g/cm3 |
| Melting Point: | -11°C |
| Boiling Point: | 257.1 °C at 760 mmHg |
| Flash Point: | 79.4 °C |
| Solubility: | Not miscible in water. |
| Appearance: | clear colorless to light yellow liquid |
| Safety: | 23-24/25 |
| PSA: | 34.14000 |
| LogP: | 1.33470 |
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Specification
The CAS register number of 2-Acetylcyclohexanone is 874-23-7. It also can be called as Cyclohexanone, 2-acetyl- and the IUPAC name about this chemical is 2-acetylcyclohexan-1-one. The molecular formula about this chemical is C8H12O2 and the molecular weight is 140.1797. It belongs to the following product categories which include C7 to C8; Carbonyl Compounds; Ketones and so on. When you are using it, please do not breathe vapour, moreover, you should avoid contact with skin and eyes.
Physical properties about 2-Acetylcyclohexanone are: (1)(1)ACD/LogP: 1.45; (2)ACD/LogD (pH 5.5): 0.41; (3)ACD/LogD (pH 7.4): -1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.35; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 38.06 cm3; (14)Molar Volume: 123.9 cm3; (15)Polarizability: 15.08x10-24cm3; (16)Surface Tension: 46.1 dyne/cm; (17)Enthalpy of Vaporization: 57.45 kJ/mol; (18)Boiling Point: 257.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00222 mmHg at 25°C.
Preparation: this chemical can be prepared by oct-7-ene-2,4-dione. This reaction will need reagent PdCl2(CH3CN)2 and solvent dioxane. The reaction temperature is 25 ℃. The yield is about 81%.
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Uses of 2-Acetylcyclohexanone: it can be used to produce 7-oxo-octanoic acid. This reaction will need reagent KOH.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C1=C(\O)CCCC1)C
(2)InChI: InChI=1/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h10H,2-5H2,1H3
(3)InChIKey: CSYFWIXHSRSTTG-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h10H,2-5H2,1H3
(5)Std. InChIKey: CSYFWIXHSRSTTG-UHFFFAOYSA-N