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| CAS No.: | 589-92-4 |
|---|---|
| Name: | 4-Methylcyclohexanone |
| Molecular Structure: | |
|
|
|
| Formula: | C7H12O |
| Molecular Weight: | 112.172 |
| 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-; |
| EINECS: | 209-665-3 |
| Density: | 0.912 g/cm3 |
| Melting Point: | -41 ºC |
| Boiling Point: | 170 ºC at 760 mmHg |
| Flash Point: | 45.9 ºC |
| Solubility: | Not miscible in water. |
| Appearance: | Clear slightly yellow liquid. |
| Hazard Symbols: |
  Xi
|
| Risk Codes: | R10;R20/21/22 |
| Safety: | 16-36/37-23 |
| Transport Information: | UN 2297 3 |
| PSA: | 17.07000 |
| LogP: | 1.76560 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| 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 | 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 | 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 | Yield |
|---|---|
| With pyridinium p-toluenesulfonate; silica gel In water for 0.0166667h; microwave irradiation; | 88% |
| Conditions | Yield |
|---|---|
| With pyridinium p-toluenesulfonate; silica gel In water for 0.05h; microwave irradiation; | 82% |
| With sulfuric acid In tetrahydrofuran; water |
| 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; |
| 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 | 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 | 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% |
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide; triethylamine; trichloromethyl chloroformate In dichloromethane | 71% |
| With potassium dichromate; sulfuric acid | |
| With chromium(VI) oxide |
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Chemistry
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:
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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
Uses
4-Methylcyclohexanone (CAS NO.589-92-4) is mainly used as intermediates of CCNU and it can also be used as a solvent.
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
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): 
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
Analytical Methods
For occupational chemical analysis use NIOSH: Methylcyclohexanone, 2521.