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| CAS No.: | 57918-73-7 |
|---|---|
| Name: | 3-ACETOXY-2-CYCLOHEXEN-1-ONE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C8H10O3 |
| Molecular Weight: | 154.166 |
| Synonyms: | 2-Cyclohexen-1-one,3-hydroxy-, acetate (6CI);1-Acetoxycyclohexen-3-one;3-Acetoxy-2-cyclohexen-1-one;3-Acetoxy-2-cyclohexenone; |
| Density: | 1.13g/cm3 |
| Boiling Point: | 255.6 °C at 760 mmHg |
| Flash Point: | 109.3 °C |
| PSA: | 43.37000 |
| LogP: | 1.18640 |
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Specification
The 3-Acetoxy-2-cyclohexen-1-one, with cas registry number 57918-73-7, has the systematic name of 3-oxocyclohex-1-en-1-yl acetate. And it is also called 2-cyclohexen-1-one, 3-(acetyloxy)-.
Physical properties about this chemical are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1.94; (6)ACD/BCF (pH 7.4): 1.94; (7)ACD/KOC (pH 5.5): 55.88; (8)ACD/KOC (pH 7.4): 55.88; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.48; (14)Molar Refractivity: 38.69 cm3; (15)Molar Volume: 136 cm3; (16)Polarizability: 15.33×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Enthalpy of Vaporization: 49.31 kJ/mol; (19)Vapour Pressure: 0.0161 mmHg at 25°C.
Preparation: this chemical can be prepared by cyclohexane-1,3-dione and ketene. This reaction will need reagent acetic anhydride. The reaction time is 8 min. The yield is about 100%.
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Uses of 3-Acetoxy-2-cyclohexen-1-one: it can be used to produce 1-phenylselanyl-1-cyclohexen-3-one. This reaction will need reagent zinc iodide and solvent benzene. The reaction time is 2.5 hours. The yield is about 89%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C(\OC(=O)C)CCC1
(2)InChI: InChI=1/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3
(3)InChIKey: WCOGDENGOYPPMR-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3
(5)Std. InChIKey: WCOGDENGOYPPMR-UHFFFAOYSA-N