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Name	4-Methylcyclohexanone	EINECS	209-665-3
CAS No.	589-92-4	Density	0.912 g/cm³
PSA	17.07000	LogP	1.76560
Solubility	Not miscible in water.	Melting Point	-41 ºC
Formula	C₇H₁₂O	Boiling Point	170 ºC at 760 mmHg
Molecular Weight	112.172	Flash Point	45.9 ºC
Transport Information	UN 2297 3	Appearance	Clear slightly yellow liquid.
Safety	16-36/37-23	Risk Codes	R10;R20/21/22
Molecular Structure		Hazard Symbols	Xi
Synonyms	4-Methyl-1-cyclohexanone;4-07-00-00044 (Beilstein Handbook Reference);NSC 3816;AI3-15916;BRN 0506746;Methyl-4 cyclohexanone-1;Methyl-4 cyclohexanone-1 [French];Cyclohexanone, 4-methyl-;	Article Data	250

4-Methylcyclohexanone Synthetic route

: 589-91-3
p-methylcyclohexanol

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With jones reagent; silica gel In dichloromethane for 0.0833333h;	98%
With aluminum oxide; sodium bromite In dichloromethane for 24h; Ambient temperature;	96%
With oxygen; benzaldehyde In chloroform at 60℃; for 6h;	96%

: 4994-13-2, 128925-57-5, 128925-58-6
4-methylcyclohexanone oxime

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With bismuth(III) nitrate; silica gel In tetrahydrofuran; water for 2h; Heating;	97%

: 106-44-5
p-cresol

A: 7731-29-5
trans-4-methylcyclohexan-1-ol

B: 7731-28-4
cis-4-methylcyclohexanol

C: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methyl cyclohexane at 80℃; under 1125.09 Torr; Product distribution; Rate constant; other pressures, samples of Pd/C of the various sodium content;	A n/a B n/a C 88.4%
With hydrogen; Rh/Zr zeolite beta-supported In isopropyl alcohol at 80℃; under 3750.38 Torr; for 8h; Product distribution; Further Variations:; Catalysts; Solvents;

: 18349-20-7
4-methylcyclohexanone dimethyl acetal

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With pyridinium p-toluenesulfonate; silica gel In water for 0.0166667h; microwave irradiation;	88%

: 935-51-3
8-methyl-1,4-dioxaspiro[4.5]decane.

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With pyridinium p-toluenesulfonate; silica gel In water for 0.05h; microwave irradiation;	82%
With sulfuric acid In tetrahydrofuran; water

: 106-44-5
p-cresol

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With 5% palladium on Al2O3; hydrogen In 1,2-dichloro-ethane at 60℃; under 3750.38 Torr; for 24h; chemoselective reaction;	81%
With hydrogen; palladium In water at 100℃; under 750.075 Torr; for 6h; Sealed;
With hydrogen In dichloromethane at 50℃; under 7500.75 Torr; for 1h;

: 5718-78-5
p-4(8)-Menthene oxide

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With jones' reagent In acetone at 15 - 20℃; for 0.5h;	80%

: 92377-01-0
1,2-bis(4-methylcyclohexylidene)hydrazine

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With HOF* CH3CN In dichloromethane at 0℃; for 0.0166667h;	80%

: 589-91-3
p-methylcyclohexanol

A: 13705-82-3
4-methyl-2-(4-methyl-1-cyclohexenyl)cyclohexanone

B: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With bromobenzene; sodium hydride; 1,2-bis-(diphenylphosphino)ethane; palladium diacetate In N,N-dimethyl-formamide at 70℃; for 3h; Product distribution; tetrakis(triphenylphosphine)palladium, K2CO3, 110 degC, 7 h;	A 20% B 73%
With bromobenzene; sodium hydride; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane In N,N-dimethyl-formamide at 70℃; for 3h;	A 20% B 73%

: 7731-29-5
trans-4-methylcyclohexan-1-ol

: 589-92-4
1-methylcyclohexan-4-one

Conditions

Conditions	Yield
With dimethyl sulfoxide; triethylamine; trichloromethyl chloroformate In dichloromethane	71%
With potassium dichromate; sulfuric acid
With chromium(VI) oxide

4-Methylcyclohexanone Chemical Properties

IUPAC Name: 4-Methylcyclohexan-1-one
Synonyms of 4-Methylcyclohexanone (CAS NO.589-92-4): 4-07-00-00044 (Beilstein Handbook Reference) ; 4-Methyl-1-cyclohexanone ; AI3-15916 ; BRN 0506746 ; EINECS 209-665-3 ; Methyl-4 cyclohexanone-1 ; Methyl-4 cyclohexanone-1 [French] ; NSC 3816 ; Cyclohexanone, 4-methyl-
CAS NO: 589-92-4
Molecular Formula: C₇H₁₂O
Molecular Weight: 112.1696
Molecular Structure:

Melting Point: -41 °C
Polar Surface Area: 17.07 Å²
Index of Refraction: 1.441
Molar Refractivity: 32.5 cm³
Molar Volume: 122.9 cm³
Surface Tension: 28.4 dyne/cm
Density: 0.912 g/cm³
Flash Point: 45.9 °C
Enthalpy of Vaporization: 40.64 kJ/mol
Boiling Point: 170 °C at 760 mmHg
Vapour Pressure: 1.5 mmHg at 25°C

4-Methylcyclohexanone Uses

4-Methylcyclohexanone (CAS NO.589-92-4) is mainly used as intermediates of CCNU and it can also be used as a solvent.

4-Methylcyclohexanone Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	370mg/kg (370mg/kg)	CARDIAC: CHANGE IN RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 633, 1953.
mouse	LD50	oral	1600mg/kg (1600mg/kg)		"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.
rat	LD50	oral	800mg/kg (800mg/kg)		"Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4783, 1982.

4-Methylcyclohexanone Consensus Reports

Reported in EPA TSCA Inventory.

4-Methylcyclohexanone Safety Profile

Poison by intravenous route. Moderately toxic by ingestion. Mixture with nitric acid explodes when heated to 75°C. When heated to decomposition it emits acrid smoke and irritating fumes.

Hazard Codes of 4-Methylcyclohexanone (CAS NO.589-92-4): Harmful Xn,Xi
Risk Statements: 10-20/21/22
R10:Flammable.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 16-36/37-23
S16:Keep away from sources of ignition.
S36/37:Wear suitable protective clothing and gloves.
S23:Do not breathe vapour.
RIDADR: UN 2297 3/PG 3
WGK Germany: 1
Hazard Note: Irritant
HazardClass: 3
PackingGroup: III
HS Code: 29142200

4-Methylcyclohexanone Analytical Methods

For occupational chemical analysis use NIOSH: Methylcyclohexanone, 2521.

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