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| CAS No.: | 502-49-8 |
|---|---|
| Name: | Cyclooctanone |
| Molecular Structure: | |
|
|
|
| Formula: | C8H14O |
| Molecular Weight: | 126.199 |
| Synonyms: | NSC 9475;cyclooctan-1-one; |
| EINECS: | 207-940-2 |
| Density: | 0.912 g/cm3 |
| Melting Point: | 32-41 °C(lit.) |
| Boiling Point: | 193.229 °C at 760 mmHg |
| Flash Point: | 72.778 °C |
| Solubility: | Soluble in water at 20°C 15g/L. Soluble in acetone, alcohol, chloroform, methanol and benzene. |
| Appearance: | colorless to white crystalline low melting solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 45-36/37/39-26 |
| PSA: | 17.07000 |
| LogP: | 2.29980 |
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| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; tetra(n-butyl)ammonium hydrogensulfate; sodium tungstate In tert-butyl alcohol at 90℃; for 0.5h; | 100% |
| With ruthenium trichloride; iodobenzene; potassium peroxomonosulfate In water; acetonitrile at 20℃; for 0.5h; | 100% |
| With ruthenium trichloride; iodobenzene; potassium peroxymonosulfate In water; acetonitrile at 20℃; for 0.5h; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; FeH6Mo6O24(3-)*3H3N*3H(1+)*7H2O; tetrabutylammomium bromide; dihydrogen peroxide In 1,4-dioxane; water at 85℃; for 24h; | 98% |
| With oxygen; isobutyraldehyde; vanadium-substituted V-MCM-41 (A) zeolite In acetone at 25℃; for 24h; | 83% |
| With potassium permanganate; borontrifluoride acetic acid In acetonitrile at 23℃; for 0.166667h; | 55% |
| Conditions | Yield |
|---|---|
| With lithium iodide In xylene at 140℃; for 6h; | 98% |
| With lithium iodide In xylene at 140℃; for 6h; Product distribution; other temperatures, other times; various concentrations of catalyst; other catalyst; without a solvent; |
| Conditions | Yield |
|---|---|
| With zinc dichromate trihydrate at 20℃; grinding; neat (no solvent); chemoselective reaction; | 98% |
| With 3-carboxypyridinium dichromate In acetonitrile at 20℃; for 0.25h; | 97% |
| With potassium permanganate; copper(II) sulfate In dichloromethane for 24h; Heating; | 90% |
- 13213-32-6
cyclooctyl methyl ether
- 502-49-8
cycloactanone
| Conditions | Yield |
|---|---|
| Stage #1: cyclooctyl methyl ether With bromine In dichloromethane; water for 1h; Reflux; Stage #2: With dihydrogen peroxide In dichloromethane; water for 4h; Reflux; | 97% |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; copper(II) choride dihydrate; chromium(III) acetylacetonate; water at 150℃; for 12h; Sealed tube; | A 4% B 96% |
| Conditions | Yield |
|---|---|
| With sodio-propane-1,2-diol in anhydrous propane-1,2-diol at 80 - 85℃; for 0.5h; | 95% |
- 40338-24-7
cyclooctanone semicarbazone
- 502-49-8
cycloactanone
| Conditions | Yield |
|---|---|
| With hydrogenchloride; Tonsil In ethyl acetate for 2h; Heating; | 94.1% |
| Conditions | Yield |
|---|---|
| With [(salph)Cr(THF)2][Co(CO)4] In 1,2-dimethoxyethane at 60℃; under 5171.48 Torr; for 24h; | A 3% B 94% |
- 25632-03-5
1,1-dimethoxycyclooctane
- 502-49-8
cycloactanone
| Conditions | Yield |
|---|---|
| With dimethylboron bromide In dichloromethane; 1,2-dichloro-ethane at -78℃; for 1h; | 93% |
| With dimethylboron bromide; sodium hydrogencarbonate 1) CH2Cl2, -78 deg C, 1h, 2) THF, 5 min; Yield given. Multistep reaction; |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Cyclooctanone, with the CAS registry number 502-49-8 and EINECS registry number 207-940-2, is also known as cyclooctan-1-one. It is a kind of colorless to white crystalline low melting solid, and belongs to the following product categories: C7 to C8; Carbonyl Compounds; Ketones. And the molecular formula of this chemical is C8H14O. What's more, it is usually used as intermediate in the organic and pharmaceutical synthesis, and it is also used to produce Blonanserin-a kind of anti-schizophrenic drugs.
The physical properties of Cyclooctanone are as following: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.875; (4)ACD/LogD (pH 7.4): 1.875; (5)ACD/BCF (pH 5.5): 15.659; (6)ACD/BCF (pH 7.4): 15.659; (7)ACD/KOC (pH 5.5): 249.367; (8)ACD/KOC (pH 7.4): 249.367; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 ?2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 37.024 cm3; (15)Molar Volume: 138.428 cm3; (16)Polarizability: 14.678 10-24cm3; (17)Surface Tension: 30.761 dyne/cm; (18)Density: 0.912 g/cm3; (19)Flash Point: 72.778 °C; (20)Enthalpy of Vaporization: 42.943 kJ/mol; (21)Boiling Point: 193.229 °C at 760 mmHg; (22)Vapour Pressure: 0.47 mmHg at 25°C.
Uses of Cyclooctanone: It can react with nitromethane to produce 1-nitromethyl-cis-cyclooctene. This reaction will need reagent N,N-dimethylethylenediamine, and the solvent benzene. The reaction time is 14 hours with heating, and the yield is about 83%.
You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: C1CCCC(=O)CCC1
(2)InChI: InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
(3)InChIKey: IIRFCWANHMSDCG-UHFFFAOYAI