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| CAS No.: | 629-20-9 |
|---|---|
| Name: | 1,3,5,7-Cyclooctatetraene |
| Article Data: | 90 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H8 |
| Molecular Weight: | 104.152 |
| Synonyms: | Cyclooctatetraene;NSC 5093;[8]Annulene; |
| EINECS: | 211-080-3 |
| Density: | 0.904 g/cm3 |
| Melting Point: | -5 - -3 °C(lit.) |
| Boiling Point: | 140.5 °C at 760 mmHg |
| Flash Point: | 22.2 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | colourless to light yellow liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 10-36/37/38-65 |
| Safety: | 26-62 |
| Transport Information: | UN 2358 |
| PSA: | 0.00000 |
| LogP: | 2.22480 |
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- 34733-74-9
bicyclo[4.2.1]nona-2,4,7-trien-9-one
- 629-20-9
1,3,5,7-cyclooctatetraene
| Conditions | Yield |
|---|---|
| In benzene-d6 at 100℃; Kinetics; Rate constant; 125 deg C; | 100% |
- 153943-48-7
4-Thia-2,6-diazahexacyclo<5.4.02,6.08,11.09,13.010,12>tridecane-3,5-dione
A
- 629-20-9
1,3,5,7-cyclooctatetraene
B
- 24046-80-8
Diazabasketene
| Conditions | Yield |
|---|---|
| In [D3]acetonitrile for 0.5h; Ambient temperature; Irradiation; | A 5 % Spectr. B 80% |
| In [D3]acetonitrile for 0.5h; Product distribution; Ambient temperature; Irradiation; other solvents; different reaction conditions; | A 5 % Spectr. B 80% |
- 1552-12-1, 111-78-4
1,5-cis,cis-cyclooctadiene
- 629-20-9
1,3,5,7-cyclooctatetraene
| Conditions | Yield |
|---|---|
| Stage #1: 1,5-cis,cis-cyclooctadiene With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In hexane; pentane for 24h; Stage #2: With di-tert-butyl peroxide In hexane; pentane for 4h; Heating; Further stages.; | 65% |
| Multi-step reaction with 2 steps 1: K / 120 h / 108 °C 2: azobenzene / tetrahydrofuran / 1.) -78 deg C, 2.) room temp., 3 h further oxidizing agents View Scheme |
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether; potassium tert-butylate In water; pentane | 61% |
- 69530-46-7, 69576-52-9
(1R,7S,8R)-8-Chloro-bicyclo[5.1.0]octa-2,4-diene
A
- 292638-84-7
styrene
B
- 629-20-9
1,3,5,7-cyclooctatetraene
| Conditions | Yield |
|---|---|
| With potassium tert-butylate at 25℃; | A n/a B 56% |
| With potassium tert-butylate at 25℃; Product distribution; Mechanism; other temperature: 90 deg C; other cond.: solvent: tetraglyme, temp: 90 deg C, pressure: 1 Torr; | A n/a B 56% |
| With potassium tert-butylate at 90℃; | A 8% B 8% |
- 74-86-2
acetylene
A
- 629-20-9
1,3,5,7-cyclooctatetraene
B
- 108-88-3
toluene
C
- 123-54-6
acetylacetone
D
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| bis(acetylacetonate)nickel(II); calcium carbide In tetrahydrofuran at 85 - 90℃; Further byproducts given; | A 56% B n/a C n/a D 33% |
| Conditions | Yield |
|---|---|
| With calcium carbide; tetrabutylammonium tetrafluoroborate; nickel In tetrahydrofuran at 80℃; under 12751 Torr; for 42h; electrolysis; | A 55% B n/a |
| With tetrabutylammonium tetrafluoroborate; nickel In tetrahydrofuran at 80℃; under 11250.9 Torr; Product distribution; Mechanism; electrolysis, further solvents, further catalysts, different temperatures; |
| Conditions | Yield |
|---|---|
| at 500℃; under 0.1 Torr; | A 51% B 49% |
| Conditions | Yield |
|---|---|
| at 300℃; under 2 Torr; for 0.000555556h; Product distribution; the effect of temperature was investigated; | 50% |
| at 370℃; under 2 Torr; for 0.000555556h; Yield given; |
- 20380-30-7
syn-tricyclo{4.2.0.0(2.5)}octa-3,7-diene
- 629-20-9
1,3,5,7-cyclooctatetraene
| Conditions | Yield |
|---|---|
| With 1,2,3,5-Tetracyanobenzol In acetonitrile at -40℃; for 10h; Irradiation; | 46% |
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Specification
The Cyclooctatetraene, also known as [8]Annulene, is an unsaturated derivative of cyclooctane with the formula C8H8. It belongs to the product categories of Alkanes; Cyclic; Organic Building Blocks. Its EINECS registry number is 211-080-3. With the CAS registry number 629-20-9, its IUPAC name is 1,3,5,7-cyclooctatetraene(COT). This polyunsaturated hydrocarbon is a colorless to light yellow flammable liquid at room temperature.
Physical properties of Cyclooctatetraene: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 2.55; (4)ACD/BCF (pH 5.5): 51.13; (5)ACD/BCF (pH 7.4): 51.13; (6)ACD/KOC (pH 5.5): 581.68; (7)ACD/KOC (pH 7.4): 581.68; (8)Index of Refraction: 1.525; (9)Molar Refractivity: 35.3 cm3; (10)Molar Volume: 115.1 cm3; (11)Surface Tension: 38 dyne/cm; (12)Density: 0.904 g/cm3; (13)Flash Point: 22.2 °C; (14)Enthalpy of Vaporization: 36.21 kJ/mol; (15)Boiling Point: 140.5 °C at 760 mmHg; (16)Vapour Pressure: 7.64 mmHg at 25°C.
Preparation: Reppe's synthesis of cyclooctatetraene, which involves treating acetylene at high pressure with a warm mixture of nickel cyanide and calcium carbide, was much better, with chemical yields near 90%:
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In addition, it may cause lung damage if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=CC=CC=C1
(2)Isomeric SMILES: C\1=C\C=C/C=C\C=C1
(3)InChI: InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-
(4)InChIKey: KDUIUFJBNGTBMD-DLMDZQPMSA-N