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294-62-2

Basic Information
CAS No.: 294-62-2
Name: Cyclododecane
Article Data: 125
Molecular Structure:
Molecular Structure of 294-62-2 (Cyclododecane)
Formula: C12H24
Molecular Weight: 168.323
Synonyms: BRN 1901008;
EINECS: 206-033-9
Density: 0.791 g/cm3
Melting Point: 59-61 °C
Boiling Point: 246.999 °C at 760 mmHg
Flash Point: 87.585 °C
Solubility: 16μg/L at 20℃
Appearance: white solid
Hazard Symbols: R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.;
Risk Codes: R52/53
Safety: 24/25
PSA: 0.00000
LogP: 4.68120
Synthetic route
1501-82-2

cyclododecene

294-62-2

cyclododecane

Conditions
ConditionsYield
With aluminum oxide; sodium tetrahydroborate; nickel dichloride In hexane at 40℃; Catalytic hydrogenation;100%
With ethanol; lithium; nickel dichloride; 4,4'-di-tert-butylbiphenyl In tetrahydrofuran at 20℃; for 1h;99%
With hydrogen; NiCl2-Li-[poly(2-vinyl-naphthalene)-co-(divinylbenzene)] In tetrahydrofuran at 20℃; under 760.051 Torr; for 1h;99%

1-Chloro-2-phenylselanyl-cyclododecane

294-62-2

cyclododecane

Conditions
ConditionsYield
With sodium tetrahydroborate; nickel dichloride In tetrahydrofuran; methanol at 0℃; for 0.25h;100%
41320-42-7

O-dodecyl S-methyl carbonodithioate

294-62-2

cyclododecane

Conditions
ConditionsYield
With 2,2'-azobis(isobutyronitrile); hypophosphorous acid; sodium hydrogencarbonate In ethanol for 0.5h; Heating;100%
4904-61-4

cyclododeca-1,5,9-triene

A

294-62-2

cyclododecane

B

1501-82-2

cyclododecene

C

1502-04-1, 67881-13-4

cyclododeca-1,5-diene

Conditions
ConditionsYield
With hydrogen at 80 - 160℃; under 760.051 Torr; Reagent/catalyst; Flow reactor;A 100%
B n/a
C n/a
With hydrogen; Ru4Sn6/Davison 923 mesoporous silica at 119.84℃; under 22502.3 Torr; for 12h; Product distribution; Further Variations:; reaction times;
4373-12-0

O-cyclododecyl-S-methyl dithiocarbonate

294-62-2

cyclododecane

Conditions
ConditionsYield
With air; trimethylborane; water In benzene at 20℃;99%
With di-tert-butyl peroxide; Diphenylphosphine oxide In 1,4-dioxane for 16h; Reduction; Heating;98%
With tris-(trimethylsilyl)silane; 1,1'-azobis(1-cyanocyclohexanenitrile) In water at 100℃; for 4h;98%
706-31-0

(1E,5E,9Z)-cyclododeca-1,5,9-triene

294-62-2

cyclododecane

Conditions
ConditionsYield
With hydrogen at 240℃; under 760.051 Torr; Reagent/catalyst; Flow reactor;99%
With hydrogen In methanol at 20℃; under 760.051 Torr; for 8h; Reagent/catalyst;> 99 %Chromat.
130534-80-4

Thiocarbonic acid O-cyclododecyl ester O-(4-fluoro-phenyl) ester

294-62-2

cyclododecane

Conditions
ConditionsYield
With tris-(trimethylsilyl)silane; triethyl borane; oxygen In benzene at 25℃; for 0.166667h; other reagent: diphenylsilane;98%
With triethyl borane; diphenylsilane; oxygen In hexane; benzene for 0.166667h; Ambient temperature;96%
With diphenylsilane; triethyl borane; oxygen In benzene at 25℃; for 0.166667h; Product distribution; Mechanism; same reaction of further thiocarbonyl compounds; other reagents (tris(trimethylsilyl)silane); other temp. and reaction times;96%
121410-95-5

O-cyclododecyl O-phenyl thionocarbonate

294-62-2

cyclododecane

Conditions
ConditionsYield
With 2,2'-azobis-(2,4-dimethylvaleronitrile); tri-n-butyl-tin hydride In tetrahydrofuran at 70℃; for 3h; Solvent; Time; Barton-McCombie Deoxygenation; Inert atmosphere;96%
With 2,2'-azobis(isobutyronitrile); (2,6-dimethoxy-1-methylcyclohexa-2,5-dienyl)triisopropylsilane In hexane for 15h; Heating;92%
With 2,2'-azobis(isobutyronitrile); (2,6-dimethoxy-1-methylcyclohexa-2,5-dienyl)triisopropylsilane In hexane for 15h; Heating;92%
157258-21-4

O-cyclododecyl N-phenyl-thiocarbamate

294-62-2

cyclododecane

Conditions
ConditionsYield
With 2,2'-azobis(isobutyronitrile); 9,10-dihydro-9,10-dimethyl-9,10-disilaanthracene In benzene for 2h; Heating;96%
With tris-(trimethylsilyl)silane; 1,1'-azobis(1-cyanocyclohexanenitrile) In water at 100℃; for 4h;85%
With 2,2'-azobis(isobutyronitrile); tris-(trimethylsilyl)silane In benzene at 80℃; for 0.5h;95 % Chromat.
With 5,10-dihydro-silanthrene; ABIN In toluene at 80℃; for 2h;32 % Chromat.
With 2,2'-azobis(isobutyronitrile); tris-(trimethylsilyl)silane In benzene at 80℃; for 0.5h; Mechanism; deoxygenation of various thioxocarbamate der. with variation of reagent and temp.;95 % Chromat.
1486-75-5

(E)-Cyclododecen

294-62-2

cyclododecane

Conditions
ConditionsYield
With naphthalene; water-d2; lithium; nickel dichloride In tetrahydrofuran Ambient temperature;93%
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Specification

The Cyclododecane has the CAS registry number 294-62-2. Its EINECS number is 206-033-9. This chemical's molecular formula is C12H24 and molecular weight is 168.32. What's more, its systematic name is cyclododecane. It is used as compound semiconductors, polymerization catalysts, or in organic synthesis. It is also used as an intermediate in production of flame retardants, detergents, and other chemicals.

Physical properties of Cyclododecane are: (1)ACD/LogP: 6.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.325; (4)ACD/LogD (pH 7.4): 6.325; (5)ACD/BCF (pH 5.5): 37762.496; (6)ACD/BCF (pH 7.4): 37762.496; (7)ACD/KOC (pH 5.5): 65742.078; (8)ACD/KOC (pH 7.4): 65742.078; (9)Index of Refraction: 1.433; (10)Molar Refractivity: 55.341 cm3; (11)Molar Volume: 212.883 cm3; (12)Polarizability: 21.939×10-24cm3; (13)Surface Tension: 25.952 dyne/cm; (14)Density: 0.791 g/cm3; (15)Flash Point: 87.585 °C; (16)Enthalpy of Vaporization: 46.454 kJ/mol; (17)Boiling Point: 246.999 °C at 760 mmHg; (18)Vapour Pressure: 0.041 mmHg at 25°C.

Preparation of Cyclododecane: this chemical can be prepared by cyclododecene at the temperature of 40 °C. This reaction will need reagents sodium borohydride, moist Al2O3 and solvent hexane. This reaction will also need catalyst NiCl2·6H2O. The yield is about 100%.

Cyclododecane can be prepared by cyclododecene at the temperature of 40 °C

Uses of Cyclododecane: it can be used to produce 1-cyclododecyl-propane-1,2-dione 1-oxime at the temperature of 60 °C. It will need reagent di-t-butyl peroxalate with the reaction time of 12 hours. The yield is about 40%.

Cyclododecane  can be used to produce 1-cyclododecyl-propane-1,2-dione 1-oxime at the temperature of 60 °C

You can still convert the following datas into molecular structure:
(1)SMILES: C1CCCCCCCCCCC1
(2)Std. InChI: InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2
(3)Std. InChIKey: DDTBPAQBQHZRDW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 10gm/kg (10000mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 20(5/6), Pg. 772, 1973.