CAS No.108-94-1,Cyclohexanone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	108-94-1
Name:	Cyclohexanone
Article Data:	2587

Formula:	C₆H₁₀O
Molecular Weight:	98.1448
Synonyms:	AI3-00041;Anon;Anone;CCRIS 5897;Cicloesanone;Cicloesanone [Italian];Cyclohexanon;Cyclohexyl ketone;Cykloheksanon;Cykloheksanon [Polish];Hexanon;
EINECS:	203-631-1
Density:	0.947 g/cm³
Melting Point:	-16.4 °C
Boiling Point:	155.65 °C
Flash Point:	44 °C
Solubility:	Water solubility: 150 g/L (10 °C)
Appearance:	colourless liquid
Hazard Symbols:	Xn
Risk Codes:	10-20
Safety:	25
Transport Information:	UN 1915 3/PG 3
PSA:	17.07000
LogP:	1.51960

Synthetic route

: 930-68-7
cyclohexenone

: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With N,N,N,N,N,N-hexamethylphosphoric triamide; copper(l) iodide; diisobutylaluminium hydride In tetrahydrofuran; diethyl ether; hexane at -50℃; for 0.5h;	100%
With hydrogen; mer-Os(PPh3)3HBr(CO) In toluene at 100℃; under 760 Torr; for 24h;	100%
With diphenylsilane; zinc(II) chloride; tetrakis(triphenylphosphine) palladium(0) In chloroform for 1h; Ambient temperature;	100%

: 110-82-7
cyclohexane

A: 108-94-1
cyclohexanone

B: 108-93-0
cyclohexanol

Conditions

Conditions	Yield
With Fe2(4,4″-dioxido-[1,1′:4′,1″-terphenyl]-3,3″-dicarboxylate); 1-(tert-butylsulfonyl)-2-iodosylbenzene In [D3]acetonitrile at 20℃; for 1.5h;	A 100% B 100%
With 3-chloro-benzenecarboperoxoic acid; [Ni2(L2H2)(OAc)2] at 20℃; for 1h;	A 7% B 93%
With 3-chloro-benzenecarboperoxoic acid; (5,10,15,20-tetrakis(pentafluorophenyl)porphyrinato)iron(III) chloride In dichloromethane; acetonitrile for 1h; Product distribution; Ambient temperature; other catalysts; kinetic isotope effect;	A 2% B 89%

: 108-93-0
cyclohexanol

: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With sodium bromite In acetic acid for 5h; Ambient temperature;	100%
With potassium permanganate; Sucrose-ethyleneoxide adducts In toluene at 20℃; for 24h; Product distribution; further catalysts: PEG, DB18K6; further objects of study: phase-transfer catalysis;;	100%
With 4 A molecular sieve; tetrabutylammonium periodite; sodium ruthenate(VI) In dichloromethane at 20℃; for 24h; Oxidation;	100%

: 930-68-7
cyclohexenone

A: 108-94-1
cyclohexanone

B: 108-93-0
cyclohexanol

Conditions

Conditions	Yield
With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 24h; pH=6.5; Enzymatic reaction;	A 100% B n/a
With hydrogen; In methanol at 30℃; under 735.5 Torr; for 5h;	A 0.8% B 98.2%
With C8H13O2S2(3-)Na(1+)Rh(1+)*H(1+); hydrogen In water; toluene at 60℃; under 15001.5 Torr; for 4h; Inert atmosphere; Schlenk technique; Autoclave;	A 90% B 9%

: 100-64-1
Cyclohexanone oxime

: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With copper(II) sulfate In tetrahydrofuran; methanol; water for 3h; Heating;	100%
With bis(1-CH2Ph-3,5,7-3N-1-N(1+)tricyclo[3.3.1.13,7]decaneS2O8 In acetonitrile for 0.333333h; Oxidation; Heating;	100%
With Co1.4Cu1.6[Co(CN)6]2; oxygen In ethanol; water at 100℃; under 3750.38 Torr; for 3h; Reagent/catalyst; Time; Solvent;	100%

: 6156-08-7
cyclohexanone hydrazone

: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With copper(II) sulfate In tetrahydrofuran; methanol; water for 2h; Heating;	100%

: 6413-26-9, 147441-58-5, 147441-59-6
2-methyl-1,5-dioxaspiro<5.5>undecane

: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With 4-phenyl-2,2,5,5-tetramethyl-3-imidazolin-1-yloxy-3-oxide; 15-crown-5; KCrO5Cl In acetonitrile at 60℃; for 7h; Product distribution; Further Variations:; Reagents;	100%

: 60-29-7
diethyl ether

: C20H30O6

A: 1244773-04-3
(1S,3aR,5S,5'S,6R,6a'R)-2,2'-dimethyl-5'-(2-methyl-1,3-dioxolan-4-yl)dihydro-3a'H-3-oxaspiro[bicyclo[3.2.0.]heptane-6,6'-furo[2,3-d][1,3]dioxole]

B: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With copper(II) bis(trifluoromethanesulfonate); benzene Inert atmosphere; Irradiation;	A 65% B 100%

...Expand

: 930-68-7
cyclohexenone

A: 502-44-3
hexahydro-2H-oxepin-2-one

B: 108-94-1
cyclohexanone

C: 108-93-0
cyclohexanol

Conditions

Conditions	Yield
With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 24h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;	A n/a B 100% C n/a

...Expand

: 21842-28-4
14,15-dioxa-7-aza-dispiro[5.1.5.2]pentadecane

A: 105-60-2
caprolactam

B: 5810-18-4
11-cyanoundecanoic acid

C: 108-94-1
cyclohexanone

Conditions

Conditions	Yield
With cerium(IV) oxide; 2,2'-azobis(isobutyronitrile) at 50℃; for 12h; Reagent/catalyst; Temperature; Inert atmosphere;	A n/a B 99.2% C n/a

...Expand

Raw Materials

183-84-6

127-17-3

Downstream Products

538-43-2

700-88-9

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 25 ppm (skin)
ACGIH TLV: TWA 20 ppm, STEL 50 ppm (skin); Confirmed Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
NIOSH REL: (Ketone (Cyclohexanone)) TWA 100 mg/m³
DOT Classification: 3; Label: Flammable Liquid

Analytical Methods

For occupational chemical analysis use OSHA: #01 or NIOSH: Ketones I (Desorption in CS₂), 1300.

Specification

Cyclohexanone, with the CAS register number 108-94-1, is a colorless to pale yellow liquid with a pleasant odor. It is the organic compound with the formula C₆H₁₀O. Its EINECS register number is 203-631-1. Cyclohexanone is slightly soluble in water (5-10 g/100 mL), but miscible with ethanol. The substance is stable and combustible, which is incompatible with strong oxidizing agents.Cyclohexanone can form an explosive peroxide with H₂O₂ and react vigorously with oxidizing materials, such as nitric acid. It is easily ignited by heat, sparks or flames. It will form vapors when it is mixed with air. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas. Its container may explode when heated.

Physical properties about Cyclohexanone are: (1)ACD/LogP: 0.821; (2)ACD/LogD (pH 5.5): 0.82; (3)ACD/LogD (pH 7.4): 0.82; (4)ACD/BCF (pH 5.5): 2.48; (5)ACD/BCF (pH 7.4): 2.48; (6)ACD/KOC (pH 5.5): 66.58; (7)ACD/KOC (pH 7.4): 66.58; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.453; (10)Molar Refractivity: 27.801 cm³; (11)Molar Volume: 102.952 cm³; (12)Polarizability: 11.021 10-24cm³; (13)Surface Tension: 32.523998260498 dyne/cm; (14)Density: 0.953 g/cm³; (15)Flash Point: 46.667 °C; (16)Enthalpy of Vaporization: 39.248 kJ/mol; (17)Boiling Point: 155.749 °C at 760 mmHg; (18)Vapour Pressure: 2.98600006103516 mmHg at 25°C

Preparation of Cyclohexanone: Cyclohexanone can be prepared from cyclohexanol by oxidation with chromic oxide. In addition, it can be produced by the partial hydrogenation of phenol:

C₆H₅OH + 2 H₂ → (CH₂)₅CO

Besides, Cyclohexanone is also produced by the oxidation of cyclohexane in air, typically using cobalt catalysts:

C₆H₁₂ + O₂ → (CH₂)₅CO + H₂O

Uses of Cyclohexanone: The great majority of Cyclohexanone is used as the precursors in production of adipic acid, caprolactam, Nylon 6,6 and Nylon 6. It can be used to make nylon, as a chemical reaction medium, and as a solvent, for instance, used in paint, especially in the paint which contains nitrocellulose, polymer or copolymer of chloroethene and polymer of methylacrylic acid ester. Cyclohexanone can also be used in dyeing and as levelling agent of faded light silk.

When you are using Cyclohexanone, you should be very cautious about it. The substance is flammable and harmful, which is harmful by inhalation. What's more, you must avoid contact with your eyes.

You can still convert the following datas into molecular structure of Cyclohexanone:
(1)Canonical SMILES: C1CCC(=O)CC1
(2)InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
(3)InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

Toxicity of Cyclohexanone:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
frog	LDLo	subcutaneous	1900mg/kg (1900mg/kg)	AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.
guinea pig	LCLo	inhalation	400ppm/4H (400ppm)		National Technical Information Service. Vol. AD-A066-307,
guinea pig	LDLo	intraperitoneal	760mg/kg (760mg/kg)		National Technical Information Service. Vol. AD-A066-307,
human	TCLo	inhalation	75ppm (75ppm)	SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 282, 1943.
mammal (species unspecified)	LC50	inhalation	25gm/m³ (25000mg/m³)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
mammal (species unspecified)	LD50	oral	3gm/kg (3000mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
monkey	LDLo	intravenous	284mg/kg (284mg/kg)		Toxicology and Applied Pharmacology. Vol. 37, Pg. 115, 1976.
mouse	LCLo	inhalation	19200mg/m³/90 (19200mg/m³)	GASTROINTESTINAL: OTHER CHANGES	Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
mouse	LD50	intraperitoneal	1230mg/kg (1230mg/kg)	GASTROINTESTINAL: OTHER CHANGES	Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
mouse	LD50	oral	1400mg/kg (1400mg/kg)		National Technical Information Service. Vol. AD-A066-307,
mouse	LDLo	subcutaneous	1300mg/kg (1300mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: ATAXIA	Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 50, Pg. 199, 1903.
rabbit	LD50	intraperitoneal	1540mg/kg (1540mg/kg)	GASTROINTESTINAL: OTHER CHANGES	Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
rabbit	LD50	skin	1mL/kg (1mL/kg)		American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rabbit	LDLo	oral	1600mg/kg (1600mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC	Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 199, 1943.
rat	LC50	inhalation	8000ppm/4H (8000ppm)		Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 18, 1974.
rat	LD50	intraperitoneal	1130mg/kg (1130mg/kg)	GASTROINTESTINAL: OTHER CHANGES	Toxicology and Applied Pharmacology. Vol. 49, Pg. 525, 1979.
rat	LD50	oral	1620uL/kg (1.62mL/kg)		American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rat	LD50	subcutaneous	2170mg/kg (2170mg/kg)		Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 415, 1943.
rat	LDLo	intravenous	568mg/kg (568mg/kg)		Toxicology and Applied Pharmacology. Vol. 37, Pg. 115, 1976.