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Cas Database

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

Cyclododecane Synthetic route

: 1501-82-2
cyclododecene

: 294-62-2
cyclododecane

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

Cyclododecane 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.

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